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.
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wangfei
The number of valence electrons for rare earth in PBE.
Last edited by wangfei on Mon Feb 16, 2009 8:13 pm, edited 1 time in total.
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The number of valence electrons for rare earth in PBE.
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.
Last edited by admin on Tue Feb 17, 2009 11:21 am, edited 1 time in total.
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wangfei
The number of valence electrons for rare earth in PBE.
Thanks a lot! I've got it! For Gd_3, the valence electron configuration is: 5p65d16s2, totally 9.
Last edited by wangfei on Thu Feb 19, 2009 6:01 pm, edited 1 time in total.