[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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