[Wien] LDA+U for La2O3

[SIC CAS]

Dear Wien2k users,

I am testing LDA+U for La2O3 system. Besides band
structure, I also need the correction to total energy
with the U added. I add La 5d orbital with U/J =
6/0.8. The *.inorb and *.indm files are:

( 3 La atom types)
---- *.inorb ****
  1  3  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  3 1 2                          iatom nlorb, lorb
  0                              nsic 0..AFM, 1..SIC,
2.                               .HFM
  0.55147  0.05882                U, J (Ryd)
  0.55147  0.05882
  0.55147  0.05882
-------------------------
---- *.indm  -----------
-9.                      Emin cutoff energy
 3                    number of atoms for which de
 1  1  2      index of 1st atom, number of L's, L1
 2  1  2      dtto for 2nd atom, repeat NATOM times
 3  1  2      dtto for 2nd atom, repeat NATOM times
 0 0           r-index, (l,s)in
-------------------

Could anyone help me check if those files are right? 

I used      runsp_lapw -orb

to start calculation. It seems that self-consistent
procedure is OK. Stranger thing is that the total
energy almost doesn't change in comparison with the
GGA calculation ( very little, ~ 1 mRyd). I am
wondering if I did something wrong.

I appreciate whatever suggestion you may give me.

Thanks for help.

yours -- WQ


		
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