[Wien] SOC PDOS

[Gavin Abo]

> Thank you very much for the prompt reply . I have one more query . How 
> to set the jcol values for the p3/2 and the rest d values . Can I 
> configure case.int <http://case.int> manually by running 
> *configure_int_lapw -b ?*

No, you cannot currently use configure_int_lapw to automatically create 
case.int for what you are trying to get with the qtl program as Prof. 
Blaha told you before in the post at:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13909.html

> Sorry sir, actually jcol=7 for d .
> Hence can I write for other d as
> jcol  descrip
>  7    d
>  8    d5/2(-5/2)
>  9    d3/2(-3/2)
>  10  d1/2(-1/2)
>  11   d1/2(1/2)
>  12  d3/2(3/2)
>  13  d5/2(5/2)

Maybe or maybe not, I don't know, because you didn't provide the header 
in the qtl file.  You have to set the jcol according to the header of 
the case.qtl file as Prof. Blaha said before in the post at:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html
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