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

[Bálint Aradi]

Dear Toufik,

hard to say what happens here. Your input seems to be OK at the first
glance. Try to compare the band structure with the ab initio DFT
reference. You may get a guess, why no spin polarization occurs in DFTB.

Best regards,

Bálint


On 08.02.21 14:10, toufik esssakhri wrote:
> Dear all,
> 
> I can’t catch magnetismof 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
> 
> 
> 
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> 


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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