I am trying to run MD using DFTB+ v 22.2, however, my input fails with the following errors:

-> The following 4 node(s) have been ignored by the parser:
Path: dftbplusinput/Hamiltonian/DFTB/KPointsAndWeights
Line: 37-42 (File: dftb_in.hsd)
Path: dftbplusinput/Hamiltonian/DFTB/Filling/Fermi/IndependentKFilling
Line: 63-63 (File: dftb_in.hsd)
Path: dftbplusinput/Hamiltonian/DFTB/EwaldParameter
Line: 86-86 (File: dftb_in.hsd)
Path: dftbplusinput/Hamiltonian/DFTB/EwaldTolerance
Line: 87-87 (File: dftb_in.hsd)

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

However, there are no errors specified apart from the 4 mentioned above. I wonder if someone could take a look at the input file and advise. The text file is available at here.

I sincerely appreciate your help.

  • $\begingroup$ You can try contacting Prof. Bálint Aradi via DFTB+ user forum. He would be able to guide you. Make sure to include your full input file with the email. $\endgroup$ Jun 20, 2023 at 17:14
  • $\begingroup$ Did you ask this question anywhere else? $\endgroup$ Jul 20, 2023 at 11:42


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