ISPIN=2 for Eu_2 pseudopotential

Message

blazing · #1 Post by **blazing** » Mon Oct 10, 2011 7:58 pm

Dear all,

I encountered the problem with Eu_2 pseudopotential (PAW GGA 91), which, according to the VASP manual (Sec.10.2.5), has the f-states in the core. When f-states in core it gives the way to handle the problem without GGA+U, which is crucial for me for some reasons. When I calculate EuS with such a pseudopotential, I have no local magnetic moments on Eu atoms. Eu_2 PAW PBE gives the same result. It seems like this pseudopotentials only fit to the nonmagnetic calculations.

Is there some way to make these f-states, which in the core, to be spin-polarized?

I did not found the answer in the VASP manual.

The INCAR file is as follows:

SYSTEM=EuS

ISTART = 0
ICHARG = 2

NPAR=1
PREC = High
ALGO = N
ISMEAR = 0
SIGMA = 0.01
NBANDS = 72

LSORBIT = .TRUE.
ISPIN = 2
MAGMOM = 0 0 7 0 0 7 0 0 7 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0

LORBIT = 12
RWIGS = 1.746 1.164
#ENCUT = 400.00 eV

NELMIN = 5
ISIF = 7
#ISYM = 0
NSW = 0
IBRION = -1

EDIFF = 1E-04
EDIFFG = 1E-03

#LWAVE = .FALSE.
#LCHARG = .FALSE.

LMAXMIX = 6

Thanks in advance

Best regards,

Mikhail

#2 Post by **admin** » Tue Oct 11, 2011 3:55 pm

Eu_2 and Eu_3 are good for nonmagnetic calculations. For magnetic applications you need to work with Eu pseudopotential (17 valence electrons).

blazing · #3 Post by **blazing** » Wed Oct 12, 2011 11:38 am

thank you for the answer! Interesting, what kind of problems this PsP can be useful for? Eu has such a big local moment...

blazing · #4 Post by **blazing** » Wed Oct 12, 2011 12:09 pm

my next question, then, concerns GGA+U. To correctly describe the EuS bandstructure I have to apply U simultaneously to d- and f-states of Eu. But according to the VASP manual I can specify U only for one l-number of a particular ion.

Is it possible in VASP to apply different U for different l-quantum numbers of the same ion?