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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

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

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

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?