[Wien] DOS map for TiC

[Rocquefelte]

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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