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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120327/05bcbdbb/attachment.htm>
