[Pw_forum] electron configuration of Ni

Masoud Nahali masoudnahali at live.com
Wed Dec 15 09:31:36 CET 2010


Dear Quantum Espresso Users

I have used Ni.pbe-nd-rrkjus.UPF pseudo-potential for nickel in my project.
In the info part of this pseudopotential has been written :

Info:   Ni PBE 3d9 4s1 RRKJ3 US

But I know that the well established electron configuration for nickel is
"3d8 4s2" and now I am too worry that it may cause an error in my work. May
it ?
 I appreciate your help to understand the point in advance. Many Thanks



Best Wishes
 *

-----------------

Masoud Nahali

PhD Student of Physical Chemistry
Sharif University of Technology
*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101215/1f51f2bf/attachment.htm 


More information about the Pw_forum mailing list