Dear B. S. Bushan, the pDOS is created via projection of the eigenfunctions on the atomic orbitals given in the pseudopotential as those states are included in the calculation. You're using pseudos with semicore states. Thus, for, e.g., Mo there are the 4s 4p 4d 5s 5p states. If you look at the energies for which you find states, you'll see that the states for wfc#1 and wfc#3 are lower in energy than those for #2 and #4. All these informations are usually printed at the beginning of the output of projwfc.x.
Cheerio Thomas Zitat von B S Bhushan <ecebhus...@gmail.com>: > Dear Experts, > > I have calculated the pdos of MoS2 sheet... Where, I have observed two s > orbitals and two p orbital pdos files for Mo. The no. of pdos files for d > orbital is only one, though. > The electron configuration of Mo is [Kr] 5s1 4d5. Then, How am I getting > two s and two p pdos files ??? > > The input scripts and the screen shot have been attached with the mail. > > Awaiting your suggestions, > > Sincerely, > B S Bhushan, > Ph.D Scholar, > ABV - Indian Institute of Information Technology and Management, Gwalior, > India. -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.bru...@uni-leipzig.de _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum