Erbium pseudopotential

Message

talgat · #1 Post by **talgat** » 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.

talgat · #2 Post by **talgat** » Tue Dec 14, 2010 1:28 pm

UPDATE:

There is no electronic density of states in DOSCAR file as well.

- This means there is no PDOS for f-electrons (LORBIT=10).

talgat · #3 Post by **talgat** » Tue Dec 14, 2010 2:27 pm

UPDATE:

There is no electronic density of states in DOSCAR file as well.

- This means there is no PDOS for f-electrons (LORBIT=10).

talgat · #4 Post by **talgat** » Tue Dec 14, 2010 2:28 pm

UPDATE:

There is no electronic density of states in DOSCAR file as well.

- This means there is no PDOS for f-electrons (LORBIT=10).

alex · #5 Post by **alex** » Tue Dec 14, 2010 3:10 pm

Read the VASP manpage regarding PAWs for f-systems:

http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html