Orbital moment of cobalt oxide
Posted: 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>
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>