[DFTB-Plus-User] relaxation of SiNW

[n.salami at srbiau.ac.ir]

Dear all,

An error occurred when I'm doing a relaxation calculation for (100) SiNW. 
 The error information, input and coordinate files are listed in the
following, could anyone could tell me what's wrong with the calculation ?


1. error in output
==============================================================================
==
==   Density Functional based Tight Binding with a lot of extensions (DFTB+)
==
==                          Unofficial release (r4304)
==
==                            (ParserVersion = 3)
==
================================================================================


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

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
ERROR!
-> Incompatible repulsive spline intervals for specie pair  1- 2.



2.input file

 Geometry = GenFormat {
<<< 'si_UC_z.gen'
}
Driver = ConjugateGradient {
 MovedAtoms = {1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18}
 LatticeOpt = Yes
 #FixAngles = Yes
 MaxForceComponent = 1.0E-8
 OutputPrefix = "geom.out"
}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1e-005
  MaxAngularMomentum = {
    Si = "p"
    H = "s"
  }
  Eigensolver = Standard {}
  Filling = Fermi {}
  SlaterKosterFiles = {
    Si-Si = "Si-Si.skf"
    Si-H = "Si-H.skf"
    H-Si = "Si-Si.skf"
    H-H = "H-H.skf"
  }
  KPointsAndWeights = SupercellFolding {
    8 0 0
    0 1 0
    0 0 1
    0.50 0.0 0.0
  }
# Eigensolver = DivideAndConquer{}
}
Options = {
  WriteAutotestTag = Yes
  WriteEigenvectors = Yes
  WriteAutotestTag = Yes
  WriteDetailedXML = Yes
  WriteResultsTag = Yes
  WriteDetailedOut = Yes
  WriteBandOut = Yes
  AtomResolvedEnergies = Yes

}

ParserOptions = {
  ParserVersion = 3
}


3.Geometry

18 S
Si H
     1   1   8.5700000000E-01   8.5700000000E-01   0.0000000000E+00
     2   1   8.5700000000E-01   3.5720000000E+00   2.7150000000E+00
     3   1   3.5720000000E+00   8.5700000000E-01   2.7150000000E+00
     4   1   3.5720000000E+00   3.5720000000E+00   0.0000000000E+00
     5   1   2.2150000000E+00   2.2150000000E+00   1.3580000000E+00
     6   1   2.2150000000E+00   4.9300000000E+00   4.0730000000E+00
     7   1   4.9300000000E+00   2.2150000000E+00   4.0730000000E+00
     8   1   4.9300000000E+00   4.9300000000E+00   1.3580000000E+00
     9   2   0.0000000000E+00   0.0000000000E+00   8.5700000000E-01
    10   2   0.0000000000E+00   2.7150000000E+00   3.5720000000E+00
    11   2   0.0000000000E+00   4.4290000000E+00   1.8580000000E+00
    12   2   4.4290000000E+00   0.0000000000E+00   1.8580000000E+00
    13   2   2.7150000000E+00   0.0000000000E+00   3.5720000000E+00
    14   2   3.0720000000E+00   5.7870000000E+00   3.2160000000E+00
    15   2   5.7870000000E+00   3.0720000000E+00   3.2160000000E+00
    16   2   4.0730000000E+00   5.7870000000E+00   2.2150000000E+00
    17   2   5.7870000000E+00   5.7870000000E+00   5.0100000000E-01
    18   2   5.7870000000E+00   4.0730000000E+00   2.2150000000E+00
3.0443332195281982  3.0443332195281982  2.187333345413208
50.0000000000  0.0000000000  0.0000000000
0.0000000000  50.0000000000  0.0000000000
0.0000000000  0.0000000000  5.4309000000


Tanks in advance,
Best Regards,
Nadia Salami