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:
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 .
Paresh Chandra Rout
Indian Institute of Science Education and Research
-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
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
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