Invalid Hamiltonian xTB

[AntonioCd96]

Describe the bug
I'm trying to obtain the Raman and the IR spectra using dftb+, specifically, xTB methods . When I run the program I obtain:
ERROR!
-> Invalid Hamiltonian
Path: dftbplusinput/Hamiltonian/xTB
Line: 5-13 (File: dftb_in.hsd)

To Reproduce
This is my code:
`Geometry = vaspFormat {
<<< "POSCAR"
}

Hamiltonian = xTB {
Method = "GFN1-xTB"
KPointsAndWeights = SupercellFolding {
4 0 0
0 4 0
0 0 4
0.5 0.5 0.5
}
}

Analysis {
ProjectStates {
Region {
Atoms = Ti
ShellResolved = Yes
Label = "dos_ti"
}
Region {
Atoms = O
ShellResolved = Yes
Label = "dos_o"
}
}
}

ParserOptions {
ParserVersion = 8
}
`

All input and output files required to confirm your report. -->

Expected behaviour
I expect that it works as when a use xtb for discrete molecules
Additional context
I execute the program in wsl using dftb+ dftb_in.hsd
I also have this problem when I try to run the recipes, which makes me think that it's related to the installation in my machine

[awvwgk]

Could you share the version of dftb+ you are using?

[AntonioCd96]

Thanks for the answer.
I think it is: DFTB+ development version (commit: 85675ff)
I'm trying to use the terminal as dftb+ -version but it doesn't work. However if it works, I installed dftb+ as: conda install 'dftbplus==nompi_'
So I would assume it's the latest one

Thanks

[AntonioCd96]

Hi, there! Any suggestion? Thaaanks

[AntonioCd96]

Hi, there! Any suggestion? Thaaanks

[aradi]

I am somewhat puzzled about the problem. I've tried following input (which is yours, just with some geometry information added):

Geometry = GenFormat {
    6  F
 Ti  O
    1 1    0.4393045491E-02   -0.4394122690E-02   -0.4185505032E-06
    2 1   -0.2456050838E+00   -0.7543932244E+00    0.5000007729E+00
    3 2    0.1997217007E+00    0.2106836749E+00   -0.1813953963E-02
    4 2   -0.4625010039E+00    0.4843137675E-01    0.4981557672E+00
    5 2   -0.2106822274E+00   -0.1997223911E+00    0.1816384188E-02
    6 2   -0.4843281768E-01   -0.5374990457E+00    0.5018414482E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   -0.1903471721E+01    0.1903471721E+01    0.4864738245E+01
    0.1903471721E+01   -0.1903471721E+01    0.4864738245E+01
    0.1903471721E+01    0.1903471721E+01   -0.4864738245E+01
}

Hamiltonian = xTB {
  Method = "GFN1-xTB"
  KPointsAndWeights = SupercellFolding {
    4 0 0
    0 4 0
    0 0 4
    0.5 0.5 0.5
  }
}

Analysis {
  ProjectStates {
    Region {
      Atoms = Ti
      ShellResolved = Yes
      Label = "dos_ti"
    }
    Region {
      Atoms = O
      ShellResolved = Yes
      Label = "dos_o"
    }
  }
}

ParserOptions {
  ParserVersion = 8
}

It runs without any problems using DFTB+ 23.1 (from Conda). Please test, whether this input works for you. If not, then probably you are using a different (much older) version of DFTB+ as you think. (The version number should be printed in the header at start...)

[AntonioCd96]

Thanks for the support!
This is the header:

| DFTB+ development version (commit: 85675ff)
|
| Copyright (C) 2006 - 2020 DFTB+ developers group

I'm gonna try to update it and see if it works.
Thanks

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