[Wien] partial density for f states

music at theory.issp.ac.cn music at theory.issp.ac.cn
Sun Oct 12 15:32:11 CEST 2003


Dear wien users,
   How can I get partial density for f states,that is l=3,2,1,0,..-3 ?
   I've tried to do it according to the userguide.
   Modify case.struct file let ISPLIT=88 for corresponding atom.
   Copy the SRC_templates/case.cf_f_nonrel to case.cf1,
   and modify the case.inq file as following ,
     FULL        /FULL      ( j=1/2 or 1/2,-1/2 and 1/2,1/2 extra)
DOSYM       /NOSYM     ( symmetrization is/is not performed )
-9. 9.                 ( energy window)
0.54483                     ( fermi energy)
1                      ( number of atoms for which the DOS are calculated)
1 3                    ( jatom  latom   (index of ineq. atom, orbital 
quantum number - only one per atom)
~
 Then run x qtl -up -so -p 
 While  the output of the file case.qtl1 saying,
  Title                                    s-o calc. M||  0.00  0.00  1.00


 LATTICE CONST.= 8.79895 8.7989514.25251   FERMI ENERGY=   0.54483
    0 < NMAT <    0   SPIN=2   NATO= 1
 JATOM= 1  MULT= 1  ISPLIT=88  projected density of states
 BAND:   1
  -7.90404  1 1.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
........
 So I cannot get required partial density for f orbit.


  Could anyone help me or give me any advice ?
  Thank you very much !!!!
  
   
  
-- 





sincerely yours 

Ying.Xu





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