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.
Erbium pseudopotential
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Erbium pseudopotential
Last edited by talgat on Tue Dec 14, 2010 1:07 pm, edited 1 time in total.
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Erbium pseudopotential
UPDATE:
There is no electronic density of states in DOSCAR file as well.
- This means there is no PDOS for f-electrons (LORBIT=10).
There is no electronic density of states in DOSCAR file as well.
- This means there is no PDOS for f-electrons (LORBIT=10).
Last edited by talgat on Tue Dec 14, 2010 1:28 pm, edited 1 time in total.
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- Newbie
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Erbium pseudopotential
UPDATE:
There is no electronic density of states in DOSCAR file as well.
- This means there is no PDOS for f-electrons (LORBIT=10).
There is no electronic density of states in DOSCAR file as well.
- This means there is no PDOS for f-electrons (LORBIT=10).
Last edited by talgat on Tue Dec 14, 2010 2:27 pm, edited 1 time in total.
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- Newbie
- Posts: 4
- Joined: Mon Jul 02, 2007 7:20 am
Erbium pseudopotential
UPDATE:
There is no electronic density of states in DOSCAR file as well.
- This means there is no PDOS for f-electrons (LORBIT=10).
There is no electronic density of states in DOSCAR file as well.
- This means there is no PDOS for f-electrons (LORBIT=10).
Last edited by talgat on Tue Dec 14, 2010 2:28 pm, edited 1 time in total.
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Erbium pseudopotential
Read the VASP manpage regarding PAWs for f-systems:
http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html
http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html
Last edited by alex on Tue Dec 14, 2010 3:10 pm, edited 1 time in total.