Erbium pseudopotential
Posted: Tue Dec 14, 2010 1:07 pm
Hi all,
I start to work with erbium-doped silicon and try to use Er_3 PAW PP (both PW91 and PBE). Electronic structure of Er: [Xe] 4f12 6s2. Both PPs have 9 valence electrons. Test spin-polarized calculation for single Er atom gives:
>>>>>>>>>>>>>>>>>>>>>>>>>>>
magnetization (x)
# of ion s p d tot
----------------------------------------
1 0.015 0.004 0.680 0.700
>>>>>>>>>>>>>>>>>>>>>>>>>>>
There is no electronic density of states in DOSCAR file as well. The question is: if Er is an f-element (as it is described in VASP manual), where are f-electrons? Another one question: why PP contains 9 electrons? I did not find any useful information in V_RHFIN etc. files.
Thank you in advance.
I start to work with erbium-doped silicon and try to use Er_3 PAW PP (both PW91 and PBE). Electronic structure of Er: [Xe] 4f12 6s2. Both PPs have 9 valence electrons. Test spin-polarized calculation for single Er atom gives:
>>>>>>>>>>>>>>>>>>>>>>>>>>>
magnetization (x)
# of ion s p d tot
----------------------------------------
1 0.015 0.004 0.680 0.700
>>>>>>>>>>>>>>>>>>>>>>>>>>>
There is no electronic density of states in DOSCAR file as well. The question is: if Er is an f-element (as it is described in VASP manual), where are f-electrons? Another one question: why PP contains 9 electrons? I did not find any useful information in V_RHFIN etc. files.
Thank you in advance.