[Wien] spin polarization of valence states

[Peter Blaha]

You have got the case.qtl file. Just check the header of this file.
It should indicate which column corresponds to j=3/2 and 1/2 or
otherwise heck it out from some semicore states,....

You can then specify in case.insp the "atom" and "column" (last line) in the same
way as in case.int



Oleg Artamonov schrieb:
> Dear Peter Blaha,
> 
> I would like  to decompose the calculated density of valence states 
> of W into j=3/2 and 1/2.
> I used the template from SRC_templates/case.cf_* and have got 
> the file case.qtl.
> How is it possible to apply this file to "spagetty" and plot the
> results?
> Thanks in advance,
>         Oleg Artamonov.
>   
> 
> ----- Original Message ----- 
> From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Tuesday, December 11, 2007 10:44 PM
> Subject: Re: [Wien] spin polarization of valence states
> 
> 
>> The QTL-package can give you a decomposition into j=3/2 and 1/2
>>
>> You need an input file case.cf, and the corresponding splittings are
>> as tamplates available in SRC_templates/case.cf_* .
>>
>> For details consult the corresponding UG, but after running qtl-program
>> you get a case.qtl file with the desired splitting.
>>
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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