[DFTB-Plus-User] spin polarized

[toufik esssakhri]

Dear all,

I am performing spin polarized calculations for some magnetic systems.
When enforcing the magnetism (RelaxTotalSpin = No), I got an electronic and magnetic structures somehow compared to ab initio DFT
But, when using RelaxTotalSpin = YES, all calculations converge to a non magnetic structure.
I don't understand why no magnetism occurs in DFTB
Any hints, please.

here is part of my input
=========================================
  SpinPolarisation = Colinear {
    UnpairedElectrons = 2.0
    RelaxTotalSpin = Yes
    InitialSpins = {
      AtomSpin = {
        Atoms = 1  2
        SpinPerAtom = +1.0
      }
    }
  }
  SpinConstants = {
    ShellResolvedSpin = Yes
    Sc = { -0.013 -0.011 -0.005 -0.011 -0.014 -0.002 -0.005 -0.002 -0.013 }
     C = { -0.031 -0.025 -0.025 -0.023 }
  }
=================================

Best regards,
Toufik

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