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 > > > > > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien