[Wien] Qestion about DOS results

[delamora]

Sorry, I thought that you had only two U atoms and the system I found had 16 formula units.

In this case, U3O8 with 1 formula unit in the cell, then you have a magnetic compound and you should get a different DOS for UP and for DN

Now, if you put the system in antiferromagnetic order then you would get the same UP and DN DOS


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Dear all


Sorry, my reply to the original mail chain is waiting for the moderator approval! So I am sending this as a new email.

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I have actually considered hubard-U (4.5 eV is included) and spin orbital coupling also added. My structure is U3O8,

case.indmc
 -12.0000         Emin cutoff energy
  2               number of atoms for which density matrix is calculated
  1  1  3         index of 1st atom, number of L, L1
  2  1  3         index of 1st atom, number of L, L1
  0  0            krad, kls


case.inorb
  1  2  0                     nmod, natorb, ipr
 PRATT  1.0                    BROYD/PRATT, mixing
  1 1 3                          iatom nlorb, lorb
  2 1 3                          iatom nlorb, lorb
  1                              nsic 0..AMF, 1..SIC, 2..HFM
   0.3307 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.3307 0.00        U J



I am having a followup question for your comments.
1. Can I conclude FM for my system?
  because: atom-1(uranium1) is non-magnetic, atom-2 uranium (multiplicity is 2 for this atom) has a magnetic moment  of 0.71935. These two  uranium has parallel magnetism.

2. This system is U3O8, (not U2O5). It has only 11 atoms in the unit cell as 1 (U), 2(U), 2(U), 3(O), 4(O), 4(O), 5 (O), 6(O), 6(O), 7(O), 7(O).
With this, is this possible to accept the obtained DOS?
(And do we necessarily should get different DOS for FM/AFM cases for their spin UP/DN cases?

Thank you

Shayam
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