[DFTB-Plus-User] Unexpected error

[hmanzano at labein.es]

Hello,

I get this error when I try to run dftb+ Snapshot 081217


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


This is strange, since the input file I am using has worked perfectly for 
calculations with the dftb+ version 1.0.1. It is true, that I have moved 
to other machine, but I guess that the error is not due to the 
compilation. Is there any new thing in the Snapshot that should be changed 
in the old input file? Thanks!!


Here my input file:


Geometry = {
  TypeNames = {"H" "O" "Si" "Ca"}
  TypesAndCoordinates[Angstrom] = {           # Angstrom or relative #
4  18.8619   -1.4351    0.9040
4  18.8532   -1.4958   -2.8390
2   21.3489    1.6615   -0.3600
2   20.5276    1.5561   -2.7860
2   19.1189    0.1520   -0.8630
2   18.9010    2.8687   -1.0510
...
...
...
1   11.0792   -4.5325    6.7631
1   11.1943   -7.1809    6.6979
3  14.6169   -6.0969    4.2825
3  12.4390   -5.9634    6.5818
3  14.6288   -6.0474    1.1535

  }
  Periodic = Yes
  LatticeVectors[Angstrom] = {
  100 0 0
  0 100 0
  0 0 8.125
  }
}
Driver = ConjugateGradient{
  MovedAtoms = Range {1 -1}
  MaxForceComponent = 1.0E-4
  MaxSteps = 1
  OutputPrefix = "xyz"
  AppendGeometries = Yes
}
Hamiltonian = DFTB {
  SCC = No
  Mixer = Broyden {}      # Default options for this mixer #
  MaxAngularMomentum = {
    Ca = "d"
    Si = "d"
    O  = "p"
    H  = "s"
  }
  Charge = 0
  SpinPolarisation = {}  # No spin polarization #
  SpinConstants = {}
  Eigensolver = Standard{}
  Filling = Fermi {
    Temperature [Kelvin] = 1.0E-08
  }
  IndependentKFilling = No   # for periodic system filling #
  ElectricField =  {}
  SlaterKosterFiles = {
  H-H  = "./HH.spl"
  H-O  = "./HO.spl"
  H-Ca = "./HCa.spl"
  H-Si = "./HSi.spl"
  O-H = "./OH.spl"
  O-O = "./OO.spl"
  O-Ca = "./OCa.spl"
  O-Si = "./OSi.spl"
  Ca-H = "./CaH.spl"
  Ca-O = "./CaO.spl"
  Ca-Ca = "./CaCa.spl"
  Ca-Si = "./CaSi.spl"
  Si-H = "./SiH.spl"
  Si-O = "./SiO.spl"
  Si-Ca = "./SiCa.spl"
  Si-Si = "./SiSi.spl"
  }
  KPointsAndWeights = {
  0.0 0.0 0.50 1.0
  0.0 0.0 1.00 1.0
  }
}
Options = {
  MullikenAnalysis = No
  CalculateForces = No
  WriteEigenvectors = No
  WriteAutotestTag = No
  WriteDetailedXML = No
  WriteResultsTag = No
  WriteDetailedOut = Yes
  WriteBandOut = No
  AtomResolvedEnergies = No
  RestartFrequency = 0
  RandomSeed = 0
}
ParserOptions = {
  ParserVersion = 3
}

===========================================
Dr. Hegoi Manzano

Nanomaterials on construction ,NANOC, Labein-Tecnalia
C/ Geldo, edif 700, Parque Tecnológico de Bizkaia
48160 Derio, Bizkaia, Spain

e-mail: hmanzano at labein.es / hegoi.manzano at gmail.com
Tel:  94 607 3300
www.hegoi-manzano.blogspot.com
===========================================



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