[DFTB-Plus-User] Could not write HS

[Alessandro LANDI]

Dear dftb+ users,
I am trying to write the HS matrix using the section:




*Options = {  WriteAutotestTag = Yes  WriteHS = Yes}*

However, I get the error:







* iSCC Total electronic   Diff electronic      SCC errorERROR!-> Writing of
HS not working with MPI yetapplication called MPI_Abort(MPI_COMM_WORLD, 1)
- process 0[unset]: write_line error; fd=-1 buf=:cmd=abort
exitcode=1:system msg for write_line failure : Bad file descriptor*

I have tried to set OMP_NUM_THREADS to 1 and to eliminate the section
(Parallel {  UseOmpThreads = Yes}) or even to put Parallel {  UseOmpThreads
= No}), but I was not able to overcome this problem.

I have tried version 18.2 or 19.1 but I get the same error. I have also
tried to search online or in the manual, but I found no solutions.
Could you please suggest to me how I can obtain the file with the HS?

In the following I report my input.

Thank you.
Best regards,
Alessandro


-----
Geometry = GenFormat {
<<< "dimer_1.gen"
}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0E-008
  MaxSCCIterations = 5000
  MaxAngularMomentum = {
    C = "p"
    H = "s"
  }
  Charge = 0.000000000000000E+000
  SpinPolarisation = {}
  Eigensolver = Standard {}
  SlaterKosterFiles = Type2FileNames{
    Prefix = "Slako/"
    Separator = "-"
    Suffix = ".skf"
  }
}
Options = {
  WriteAutotestTag = Yes
  WriteHS = Yes
}
Analysis = {
WriteEigenvectors=Yes
EigenvectorsAsTxt=Yes
}
ParserOptions = {
  ParserVersion = 4
}


-- 
Alessandro Landi, Research Fellow (RTD-A)
Dipartimento di Chimica e Biologia "Adolfo Zambelli"
Università degli Studi di Salerno
Via Giovanni Paolo II, 132 - 84084 - Fisciano (SA)
Phone number 089969597 / 089969390
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