[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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