[DFTB-Plus-User] can’t catch magnetism

[toufik esssakhri]

Dear all,

I can’t catch magnetism of a 2D material. Experiments and DFT show a ferromagnetic alignment with about 2.6 and 2.8 muB.


Nr. of electrons (up): 23.99886262

Atom populations (up)

Atom Population

1 1.94241147

2 1.94250471

3 1.94246631

4 1.94248687

5 1.94229393

6 1.94231453

7 1.94227599

8 1.94236909

9 2.11493492

10 2.11493493

11 2.11493495

12 2.11493493

==================================

Nr. of electrons (down): 24.00113738

Atom populations (down)

Atom Population

1 1.94255717

2 1.94265050

3 1.94261212

4 1.94263251

5 1.94275851

6 1.94277893

7 1.94274042

8 1.94283361

9 2.11489339

10 2.11489340

11 2.11489341

12 2.11489340



here is part of my input file:

………….

Filling = MethfesselPaxton {

Temperature [Kelvin] = 300.0

Order = 1

}

KPointsAndWeights = SupercellFolding {

12 0 0

0 12 0

0 0 1

0.5 0.5 0

}

SpinPolarisation = Colinear {

UnpairedElectrons = 8.0

RelaxTotalSpin = Yes

InitialSpins = {

AtomSpin = {

Atoms = 1 2 3 4 5 6 7 8

SpinPerAtom = +1.0

}

}

}

SpinConstants = {

ShellResolvedSpin = Yes

………….

Any help will be appreciated.


Thank you

Regards,

Toufik

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210208/19d6d7cb/attachment.htm>