[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
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Masoud Nahali
PhD Student of Physical Chemistry
Sharif University of Technology
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