[Wien] LDA+U, spin up and down

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Mar 5 10:02:20 CET 2020 

Your :MMI and the :MMT look absolutely ok.
The Lu are basically non-magnetic, the O seem to behave 
antiferromagnetically. It means you should have the same number of 
spin-up and dn electrons, i.e. you have the same occupations and thus 
should have a gap in both spin-directions.

Maybe you need to converge the scf cycle better (smaller :DIS)

After that, if you still have a half-metal, analyse the partial DOS and 
the band structures to find out which states are at EF.
In case of Lu-f, you may need a U also on Lu-4f.




Am 05.03.2020 um 08:37 schrieb Ali Baghizhadeh:
> Dear Prof. Blaha
> 
> Thank you.
> 
> In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30 atoms.  
> Once I split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space group to 
> the one with lower symmetry and I am trying to even lower symmetry by 
> splitting at least oxygen atoms. The final objective is core hole for 
> EELS calculations, so I do not want multiplicity of atoms.
> 
> The analysis of case.scf shows following results:
> 
> MMT: 0.00012
> 
> MMI:
> 
> case.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.00350
> 
> case.scf::MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -0.00613
> 
> case.scf::MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00768
> 
> case.scf::MMI004: MAGNETIC MOMENT IN SPHERE   4    =   -0.00385
> 
> case.scf::MMI005: MAGNETIC MOMENT IN SPHERE   5    =    4.02712 (Fe)
> 
> case.scf::MMI006: MAGNETIC MOMENT IN SPHERE   6    =   -0.07328
> 
> case.scf::MMI007: MAGNETIC MOMENT IN SPHERE   7    =    0.09103
> 
> case.scf::MMI008: MAGNETIC MOMENT IN SPHERE   8    =   -0.09647
> 
> case.scf::MMI009: MAGNETIC MOMENT IN SPHERE   9    =    0.10131
> 
> case.scf::MMI010: MAGNETIC MOMENT IN SPHERE  10    =   -0.27719
> 
> case.scf::MMI011: MAGNETIC MOMENT IN SPHERE  11    =    0.26978
> 
> case.scf::MMI012: MAGNETIC MOMENT IN SPHERE  12    =   -0.28291
> 
> case.scf::MMI013: MAGNETIC MOMENT IN SPHERE  13    =    0.29177
> 
> case.scf::MMI014: MAGNETIC MOMENT IN SPHERE  14    =   -4.01690 (Fe)
> 
> Sincerely
> 
> Ali
> 
> ------------------------------------------------------------------------
> 
> *From:*Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter 
> Blaha <pblaha at theochem.tuwien.ac.at>
> *Sent:* 04 March 2020 17:16
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] LDA+U, spin up and down
> 
> LuFeO3 has 5 atoms per f.u. with one Fe.
> 
> You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at
> least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2
> or higher, you can have at most 10 atoms/cell. So the question is: is
> your stoichiometry correct ?
> 
> Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0
> 
> If spin-up .ne. spin-dn it means that some atoms are not AFM ordered
> (even when the Fe are).
> 
> 
> 
> Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh:
>> Dear WIEN2k users
>> 
>> I am running spin polarized calculation on LuFeO3 structure, with Fe 
>> ions having spin up and down in unit cell. I did volume 
>> optimization/force minimization, and then I used LDA+U to open the 
>> bandgap. It does work fine for spin up when I plot the density of 
>> states, but for spin down, it is conductive. I cannot explain this 
>> behavior, and I do not know how to look for the root/s of the problem. 
>> Please any comment will be highly appreciated.
>> 
>> Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
>> 
>> 1  2  0                     nmod, natorb, ipr
>> 
>> PRATT  1.0                    BROYD/PRATT, mixing
>> 
>>    5 1 2                          iatom nlorb, lorb
>> 
>>    14 1 2                          iatom nlorb, lorb
>> 
>>    1                              nsic 0..AMF, 1..SIC, 2..HFM
>> 
>>     0.367 0.073        U J (Ry)   Note: you can also use U_eff = U-J and J=0
>> 
>>     0.367 0.073        U J
>> 
>> Sincerely
>> 
>> Ali
>> 
>> 
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> 
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