[Wien] Eorb =0 in LDA+U case.outputfiles

[Gavin Abo]

I don't see any lines in your BiFeReO6.outputorb[up/dn] like:

Atom 9   L=  2 U=  0.300 J=  0.000 Ry
Atom 10 L=  2 U=  0.300 J=  0.000 Ry

So there might still be a problem with your BiFeReO6.inorb file.

Did you adjust BiFeReO6.inorb and do the scf calculation again?

If you only want to apply U values to atoms 9 and 10, then remove atoms 
11 and 12 from the inorb and indm files.

On 8/28/2015 10:00 AM, Paresh Chandra Rout wrote:
> Dear all,
> I am getting Eorb=0 in  case.outorbup and case.outorndn files. I had 
> applied U values to 9th and 10th atom of my system. The complex and 
> real part of potential for spin up and dn are also providing zero for 
> all m values . Does that make any sense for the LDA+U calculation ? 
> Would anybody kindly explain a little bit  about the out put files 
> whether it is correct or I have reproduced  it incorrectly ? Here I 
> have attached the output files.  Any help would be highly appreciated .
>
>
>
> Kind Regards
> Paresh Chandra Rout
> Research Scholar
> Indian Institute of Science Education and Research
-------------- next part --------------
-12.                      Emin cutoff energy
 2                       number of atoms for which density matrix is calculated
 9  1  2      index of 1st atom, number of L's, L1
 10 1  2      dtto for 2nd atom, repeat NATOM times
 0 0           r-index, (l,s)index
-------------- next part --------------
  1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  9 1 2                          iatom nlorb, lorb
  10 1 2                          iatom nlorb, lorb
  1                              nsic 0..AMF, 1..SIC, 2..HFM
   0.30 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.30 0.00        U J