[DFTB-Plus-User] KPointsAndWeights

[khadije khalili]

Dear all,

It is my first calculation after testing examples.
My system consist of a molecule attached to a gold surface. When I run
negf_dftb+, I receive this error:
================================================================================
==
==   DFTB+ (Density Functional Tight Binding and much more)
==
==                          Unofficial release (r4729)
==
==                            (ParserVersion = 4)
==
================================================================================

********************************************************************************
** Parsing and initializing
********************************************************************************

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
Reading SK-files:
  /home/kkhalili/bin/AuSanna/N-N.skf
  /home/kkhalili/bin/AuSanna/N-C.skf
  /home/kkhalili/bin/AuSanna/N-H.skf
  /home/kkhalili/bin/AuSanna/N-S.skf
  /home/kkhalili/bin/AuSanna/N-Au.skf
  /home/kkhalili/bin/AuSanna/C-N.skf
  /home/kkhalili/bin/AuSanna/C-C.skf
  /home/kkhalili/bin/AuSanna/C-H.skf
  /home/kkhalili/bin/AuSanna/C-S.skf
  /home/kkhalili/bin/AuSanna/C-Au.skf
  /home/kkhalili/bin/AuSanna/H-N.skf
  /home/kkhalili/bin/AuSanna/H-C.skf
  /home/kkhalili/bin/AuSanna/H-H.skf
  /home/kkhalili/bin/AuSanna/H-S.skf
  /home/kkhalili/bin/AuSanna/H-Au.skf
  /home/kkhalili/bin/AuSanna/S-N.skf
  /home/kkhalili/bin/AuSanna/S-C.skf
  /home/kkhalili/bin/AuSanna/S-H.skf
  /home/kkhalili/bin/AuSanna/S-S.skf
  /home/kkhalili/bin/AuSanna/S-Au.skf
  /home/kkhalili/bin/AuSanna/Au-N.skf
  /home/kkhalili/bin/AuSanna/Au-C.skf
  /home/kkhalili/bin/AuSanna/Au-H.skf
  /home/kkhalili/bin/AuSanna/Au-S.skf
  /home/kkhalili/bin/AuSanna/Au-Au.skf
Done.

WARNING!
-> The following 1 node(s) had been ignored by the parser:
(1)
Path: dftb_in/Hamiltonian/DFTB/KPointsAndWeights
Line: 43-48 (File: dftb_in.hsd)



ERROR!
-> Code halting due to the presence of errors in dftb_in file.

My dftb_in.hsd file:
Geometry = GenFormat {
<<< 'adnau.gen'
}

Driver = ConjugateGradient {
  MovedAtoms = 1:-1
  MaxForceComponent = 1E-5
  MaxSteps = 10000
  LatticeOpt = Yes
  FixAngles = Yes
  OutputPrefix = "geom.out"
  AppendGeometries = Yes
}

Hamiltonian = DFTB {
  Eigensolver = RelativelyRobust {}
  SCC = Yes
  SCCTolerance = 1E-8
#  ThirdOrderFull = Yes
#  DampXH = Yes
#  DampXHExponent = 4.0
#  HubbardDerivs {
#   N = -0.1535
#   C = -0.1492
#   H = -0.1857
#   S = -0.11
# }
  SlaterKosterFiles = Type2FileNames {
    Prefix ="/home/kkhalili/bin/AuSanna/"
    Separator = "-"
    Suffix = ".skf"
  }
  MaxAngularMomentum {
    N = "p"
    C = "p"
    H = "s"
    S = "p"
    Au = "d"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 0.0
  }
  KPointsAndWeights = SupercellFolding {
    2 0 0
    0 2 0
    0 0 4
    0.5 0.5 0.5
  }
 Dispersion = LennardJones {
  Parameters = UFFParameters {}
 }
}

Options {}

 ParserOptions {
  ParserVersion = 4
 }

Any help is appreciated.

Bests,
Raha


-- 
Khadijeh Khalili
PhD student of Solid-State Physics at Department of Physics,
University of Mazandaran, Iran
Visiting researcher at Institute of Physical Chemistry,
Karlsruhe Institute of Technology, Germany.
email: kh.khalili at stu.umz.ac.ir
xb5412 at partner.kit.edu
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