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
