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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avan
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about orbital moment
Last edited by avan on Sat Apr 14, 2007 5:05 pm, edited 1 time in total.
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support_vasp
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Re: about orbital moment
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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