[Wien] two questions

朱林 vicky54 at 163.com
Thu Jan 8 14:33:10 CET 2009


Dear Dr. Stefaan:
    Thanks for your helpful comments. I'm sorry that I made a mistake when copy my case.indm and case.inorb file in my mail.
case.indm
************************************
-9.                      Emin cutoff energy
 3                       number of atoms for which density matrix is calculated
 1  1  3      index of 1st atom, number of L's, L1
 2  1  2      dtto for 2nd atom, repeat NATOM times
 3  1  2
 0 0           r-index, (l,s)index  
************************************

case.inorb
************************************
  1  3  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 3                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  3 1 2                          iatom nlorb, lorb                             
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.652 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.463 0.00        U J
   0.463 0.00        U J
************************************
Why I need case.indmc? Does it mean that I must compute using complex version?
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