Orbital moment of cobalt oxide

Message

zibi · #1 Post by **zibi** » Fri May 11, 2007 5:40 am

I have problems in geting any reasonable orbital moment for CoO
or in reproducing the orbital magnetic moment for this compound.
(reported on page 19, of tutorial
http://cms.mpi.univie.ac.at/vasp-worksh ... netism.pdf )

My setup:
PAW Co 9.0 VRHFIN =Co: d8 s1
PAW O 6.0 VRHFIN =O: s2p4

LDAU = .TRUE.
LDAUTYPE = 2 # 1 and other combination do not help either
LDAUL = 2 -1
LDAUU = 8.00 0 # like in the tutorial
LDAUJ = 0.95 0 # like in the tutorial
ISPIN = 2
LSORBIT = .TRUE.
LORBMOM = .TRUE.
SAXIS = 1 0 0
MAGMOM = 4 0 0 -4 0 0 0 0 0 0 0 0
(various supercells, mom. orientations or combinations of saxis & magmom do not help either)
GGA_COMPAT = .FALSE.

OUTPUT:
orbital moment (x)
# of ion p d tot
----------------------------------------
1 0.000 0.051 0.050
magnetization (x)
1 0.024 0.018 2.780 2.822

(tutorial values: mS 2.8 μB mL 1.4 μB)
All electron calculations (not vasp) give: mL ~= 1.2 \muB

Am I doing sth. wrong?
What parameters, potentials etc. shall i use to get (more) correct orbital moment?
<span class='smallblacktext'>[ Edited ]</span>

#2 Post by **admin** » Fri May 25, 2007 11:57 am

according to Dr. Marsman (who gave this tutorial), the obtained moments in this case very subtly depended on the initial spin configuration he used in INCAR (the orientation had to be given correctly from the beginning onwards). Furthermore, there are (very small) differences depebding on the chosen PP.