[Wien] DOS map for TiC

[Rocquefelte]

Just one more detail when you use atom=0, you have not only all the 
atoms in the cell but also the interstitial region.
It really gives you the TOTAL DOS.

In addition, if you want to see only the interstitial region in a 
compound having N atoms you should use atom=N+1.

P.S.: It seems that I do not reply to your question which was more w2web 
question. To have more than one DOS on the screen, you simply have to do 
multiple selections.
Then if you want to plot them in a postscript format, you must use an 
external tool (gnuplot, excel, origin ...) based on the case.dos1, 
case.dos2 ... files or case.dos1ev, case.dos2ev ... files.

Best Regards

Xavier


On 02/27/2012 04:52 PM, Rocquefelte wrote:
> 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: ou
>
> 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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