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The number of valence electrons for rare earth in PBE.

Posted: Mon Feb 16, 2009 8:13 pm
by wangfei
Hey vasp users,

I am doing calculations with the PBE POTCAR files for Eu_2 and Gd_3. I found after calculations that Eu_2 has 8 valence electrons and Gd_3 has 9 valence electrons. Does anybody know how these are counted? We know that Eu has 9 and Gd has 10 valence electrons. Why are they both 1 less?

The number of valence electrons for rare earth in PBE.

Posted: Tue Feb 17, 2009 11:21 am
by admin
please have a look at V_RHFIN (in the same directory as the POTCAR file of the respective element) to find out which electronic configuration of the potential was used to generate POTCAR.

The number of valence electrons for rare earth in PBE.

Posted: Thu Feb 19, 2009 6:01 pm
by wangfei
Thanks a lot! I've got it! For Gd_3, the valence electron configuration is: 5p65d16s2, totally 9.