[Pw_forum] pdos of MoS2

Dr. Thomas Brumme thomas.brumme at uni-leipzig.de
Thu Feb 8 18:45:51 CET 2018

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.



Zitat von B S Bhushan <ecebhushan at 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.brumme at uni-leipzig.de

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