[Wien] Qestion about DOS results

shaymlal dayananda kcsdayananda at yahoo.com
Tue Dec 11 23:06:34 CET 2018


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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