[Wien] plz help required
arqum hashmi
arqumhashmi at yahoo.com
Wed Mar 28 03:10:27 CEST 2012
Dear wien2k users,
I am trying to do a LDA+U calculation on a Fe2O3 with 50 atoms per unit cell. My struct file shows that all 50 atoms are in-equivalent.I had run SCF cycles separately with only spin polarized option and then take into account LDA+U only for Fe atoms which are 20 atoms (index in struct file 31 -50).
i prepared my case.inorb and case.indmc like this
case.indmc
-9. Emin cutoff energy
20 number of atoms for which density matrix is calculated
31 1 2 index of 1st atom, number of L's, L1
32 1 2 dtto for 2nd atom, repeat NATOM times
33 1 2
34 1 2
35 1 2
36 1 2
37 1 2
38 1 2
39 1 2
40 1 2
41 1 2
42 1 2
43 1 2
44 1 2
45 1 2
46 1 2
47 1 2
48 1 2
49 1 2
50 1 2
0 0 r-index, (l,s)index
case .inorb
1 20 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
31 1 2 iatom nlorb, lorb
32 1 2 iatom nlorb, lorb
33 1 2 iatom nlorb, lorb
34 1 2 iatom nlorb, lorb
35 1 2 iatom nlorb, lorb
36 1 2 iatom nlorb, lorb
37 1 2 iatom nlorb, lorb
38 1 2 iatom nlorb, lorb
39 1 2 iatom nlorb, lorb
40 1 2 iatom nlorb, lorb
41 1 2 iatom nlorb, lorb
42 1 2 iatom nlorb, lorb
43 1 2 iatom nlorb, lorb
44 1 2 iatom nlorb, lorb
45 1 2 iatom nlorb, lorb
46 1 2 iatom nlorb, lorb
47 1 2 iatom nlorb, lorb
48 1 2 iatom nlorb, lorb
49 1 2 iatom nlorb, lorb
50 1 2 iatom nlorb, lorb
0 nsic 0..AFM, 1..SIC, 2..HFM
0.29 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
0.29 0.00 U J
but when i run scf cycle with LDA+U it stops and when i checked case.outputorbup file it gives this error.
Calculation of orbital potential for spin block: up
Type of potential: LDA+U
Vorb applied to atom 31 orbit. numbers 2
Vorb applied to atom 32 orbit. numbers 2
Vorb applied to atom 33 orbit. numbers 2
Vorb applied to atom 34 orbit. numbers 2
Vorb applied to atom 35 orbit. numbers 2
Vorb applied to atom 36 orbit. numbers 2
Vorb applied to atom 37 orbit. numbers 2
Vorb applied to atom 38 orbit. numbers 2
Vorb applied to atom 39 orbit. numbers 2
Vorb applied to atom 40 orbit. numbers 2
Vorb applied to atom 41 orbit. numbers 2
Vorb applied to atom 42 orbit. numbers 2
Vorb applied to atom 43 orbit. numbers 2
Vorb applied to atom 44 orbit. numbers 2
Vorb applied to atom 45 orbit. numbers 2
Vorb applied to atom 46 orbit. numbers 2
Vorb applied to atom 47 orbit. numbers 2
Vorb applied to atom 48 orbit. numbers 2
Vorb applied to atom 49 orbit. numbers 2
Vorb applied to atom 50 orbit. numbers 2
Around the mean field method
Atom 31 L= 2 U= 0.290 J= 0.000 Ry
Atom 32 L= 2 U= 0.290 J= 0.000 Ry
Atom 33 L= 2 U= 0.290 J= 0.000 Ry
Atom 34 L= 2 U= 0.290 J= 0.000 Ry
Atom 35 L= 2 U= 0.290 J= 0.000 Ry
Atom 36 L= 2 U= 0.290 J= 0.000 Ry
Atom 37 L= 2 U= 0.290 J= 0.000 Ry
Atom 38 L= 2 U= 0.290 J= 0.000 Ry
Atom 39 L= 2 U= 0.290 J= 0.000 Ry
Atom 40 L= 2 U= 0.290 J= 0.000 Ry
Atom 41 L= 2 U= 0.290 J= 0.000 Ry
Atom 42 L= 2 U= 0.290 J= 0.000 Ry
Atom 43 L= 2 U= 0.290 J= 0.000 Ry
Atom 44 L= 2 U= 0.290 J= 0.000 Ry
Atom 45 L= 2 U= 0.290 J= 0.000 Ry
Atom 46 L= 2 U= 0.290 J= 0.000 Ry
Atom 47 L= 2 U= 0.290 J= 0.000 Ry
Atom 48 L= 2 U= 0.290 J= 0.000 Ry
Atom 49 L= 2 U= 0.290 J= 0.000 Ry
Atom 50 L= 2 U= 0.290 J= 0.000 Ry
end of OP input
STRUCT file read
VSP read
Conflict in atom indexes: iatom 31 ne jatom 1
i don't know how to solve this, please guide me about this. i am really unable to solve this.
i will be very grateful to you.
Best Regards
Arqum Hashmi
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