[DFTB-Plus-User] spin polarisation + xTB

[toufik esssakhri]

Dear all,
when considering spin polarization using xTB Hamiltonian I am getting error
Path: dftbplusinput/Hamiltonian/xTB/SpinConstants/ShellResolvedSpin
Line: 43-43 (File: dftb_in.hsd)

and it works when I remove "ShellResolvedSpin" keyword but I keep the spin constants
ordered with respect to the pairs of shells they couple; ie Wss Wsp Wsd ....Wdd.
Are the spin constants shell resolved?

=== not working input
...
  SpinConstants = {
    ShellResolvedSpin = Yes
    C = { -0.0306  -0.0251  -0.0251  -0.0255 }
    F = { -0.0370  -0.0312  -0.0312  -0.0299 }
    O = { -0.0352  -0.0296  -0.0296  -0.0278 }
    H = { -0.0717  -0.0717  -0.0717  -0.0717 }
  }
...

=== working input
...
  SpinConstants = {
# ShellResolvedSpin = Yes
    C = { -0.0306  -0.0251  -0.0251  -0.0255 }
    F = { -0.0370  -0.0312  -0.0312  -0.0299 }
    O = { -0.0352  -0.0296  -0.0296  -0.0278 }
    H = { -0.0717  -0.0717  -0.0717  -0.0717 }
  }
...
Best regards,
Toufik
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