[DFTB-Plus-User] is the system magnetic?

[toufik essakhri]

Dear all,
I am considering spin polarized calculations.
Convergence is achieved with a 0.00eV as energy spin but the total magnetic moment is not zero (small but not zero ~0.02muB)
spin energy = -0.0000014776 H = -0.00004 eV
Is the system magnetic or not in this case? Should I consider more the spin energy or the total magnetic moment?

Here is part of the detailed.out file:
...................
Spin  up
Fermi level:                                   -0.3453451288 H              -9.3973 eV
Band energy:                                -247.4809984100 H         -6734.3006 eV
TS:                                                    0.0016473400 H              0.0448 eV
Band free energy (E-TS):             -247.4826457501 H        -6734.3454 eV
Extrapolated E(0K):                      -247.4818220801 H        -6734.3230 eV
Input / Output electrons (up):    403.5128026213             403.5114266400

Spin  down
Fermi level:                                        -0.3453451288 H             -9.3973 eV
Band energy:                                     -247.4705642738 H         -6734.0167 eV
TS:                                                         0.0016473272 H              0.0448 eV
Band free energy (E-TS):                  -247.4722116010 H        -6734.0615 eV
Extrapolated E(0K):                           -247.4713879374 H        -6734.0391 eV
Input / Output electrons (down):    403.4871973788             403.4885733600

Energy H0:                                 -490.7778480086 H      -13354.7447 eV
Energy SCC:                                6.2597935902 H             170.3377 eV
Energy SPIN:                              -0.0000014776 H           -0.0000 eV
Total Electronic energy:           -484.5180558960 H      -13184.4071 eV
Repulsive energy:                      0.0000000000 H            0.0000 eV
Total energy:                            -484.5180558960 H       -13184.4071 eV
Extrapolated to 0:                   -484.5197032296 H       -13184.4519 eV
Total Mermin free energy:    -484.5213505632 H       -13184.4968 eV
Force related energy:             -484.5213505632 H       -13184.4968 eV

Non-constrained calculation

SCC converged

Full geometry written in poscar-3_end.{xyz|gen}

Warning: dipole moment is not defined absolutely!
Dipole moment:    0.03139053   31.37078438   -0.00000000 au
Dipole moment:    0.07978678   79.73658687   -0.00000000 Debye

Geometry converged

Thank you
Toufik
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20240613/bfd7411a/attachment.htm>