Dear All,
I encounter a problem about the orbital moment, when I perform SOC calculations for atomic chains.
The INCAR is set following the hints in VASP manual and some posts in this forum.(given in the following)
But I don't know why the orbital moment (x, y, z) given in OUTCAR is always zero (0.000).
In fact, I have also tried the calculations on some other system such as isolated Ni atom. But the problem still existed.
I begin to doubt what I was set for the calculation:(
Would anybody give me some advice? Thanks afore.
vasp.4.6.28 compiled by ifort
----------------------------
INCAR setting:
VOSKOWN = 1
ISMEAR = -5
NBANDS = 20
LSORBIT = .TRUE.
LORBMOM = .TRUE.
MAGMOM = 0 0 2
SAXIS = 0 0 1
LORBIT = 11
----------------------------
the orbital moment info in OUTCAR :
orbital moment (x)
# of ion p d tot
----------------------------------------
1 0.000 0.000 0.000
----------------------------------------
0.000 0.000 0.000
orbital moment (y)
# of ion p d tot
----------------------------------------
1 0.000 0.000 0.000
----------------------------------------
0.000 0.000 0.000
orbital moment (z)
# of ion p d tot
----------------------------------------
1 0.000 0.000 0.000
----------------------------------------
0.000 0.000 0.000
about orbital moment
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about orbital moment
Last edited by avan on Sat Apr 14, 2007 5:05 pm, edited 1 time in total.