Yes, your input files are correct. On Sun, 18 Sep 2011, Bin Shao wrote:
> Dear all, > > I intend to apply Us on two orbitals at the same atom, so how to set input > files (case.inorb and case.indm) > > case.inorb > --------------------------------------------------------------------------------------------------------------------- > 1 2 0 nmod, natorb, ipr > PRATT 1.0 BROYD/PRATT, mixing > 1 2 L1 L2 iatom nlorb, lorb > 3 2 L1 L2 iatom nlorb, lorb > 1 nsic 0..AFM, 1..SIC, 2..HFM > U1_L1_atom1 0.00 U J (Ry) Note: we recommend to use U_eff = U-J > and J=0 > U2_L2_atom1 0.00 > U1_L1_atom3 0.00 U J > U2_L2_atom3 0.00 > --------------------------------------------------------------------------------------------------------------------- > > case.indm > --------------------------------------------------------------------------------------------------------------------- > -9. Emin cutoff energy > 2 number of atoms for which density matrix is > calculated > 1 2 L1 L2 index of 1st atom, number of L's, L1 > 3 2 L1 L2 dtto for 2nd atom, repeat NATOM times > 0 0 r-index, (l,s)index > ---------------------------------------------------------------------------------------------------------------------- > > am I right? > > Thank you in advanced! > > Best regards, > > -- > Bin Shao, Ph.D. Candidate > College of Information Technical Science, Nankai University > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China > Email: bshao at mail.nankai.edu.cn >