[Wien] DOS map for TiC

[Zhou Bing]

Dear Xavier,
Many thanks for your great helps these days! I am digesting your information now, hopefully I will solve my problems based on your instructions.
Have a good day!
Bing



> 
> You have two different solutions:
> 1/ use the w2web interface and select TOTAL DOS
> 2/ edit the case.int file. You will have a file as:
> 
> Title
>   -0.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)
>      1                      NUMBER OF DOS-CASES specified below
>      0    1   total         atom, case=column in qtl-header, label
>      1    1   Atom1 tot
>      1    2   Atom1 s
>      1    3   Atom1 p
>      2    1   Atom2 tot
> 
> At the line 4, you see 2 numbers.
> The first one define the atom number. If you put 0, it means that 
> consider all atoms in the unit cell.
> The second one define the column number in the case.qtl file. If you use 
> the column 1, you will plot the total DOS.
> 
> For more details, look at the userguide, where the case.int file is 
> defined (see TETRA program).
> 
> Best Regards
> 
> Xavier
> 
> 
> 
> 
> On 02/27/2012 04:09 PM, Zhou Bing wrote:.
> > Dear all,
> > I can only produce DOS maps (ps format) for each single orbital such as d-orbital for Ti, s- and p- orbital for C, however, what I need is a single DOS map which contains all of the relavent orbitals with different colors, i.e., like Fig.3-9 and Fig.3-10 in UG.
> > Could you please let me how to fix the problem?
> > Thank you in advance!
> > Bing
> >
> >
> >
> >
> >
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> 
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