Dear all
In the output of a SOC calculation, there is output like this(take the ni surface in vasp wiki as example)
Ion: 1 E_soc: -0.0220691
It looks like it is the onsite energy of SOC interaction.
However, I found that in the MAE calculation, use this energy will get different result from ones calculated from the total energy. So my question is what is this term means? How is it calculated? Or Is it possible to evaluate the onsite magnetic anisotropic using the present code?
The following is a test calculation:
CALC1:
SYSTEM = Ni (100) monolayer
ISTART = 0
ENCUT = 270.00
LNONCOLLINEAR = .TRUE.
MAGMOM = 0.0 0.0 1.0
VOSKOWN = 1
LSORBIT = .TRUE.
LORBIT = 11
LMAXMIX = 4
E_tot=-3.71159690000
E_soc=-0.0220691
CALC1:
SYSTEM = Ni (100) monolayer
ISTART = 0
ENCUT = 270.00
LNONCOLLINEAR = .TRUE.
MAGMOM = 1.0 1.0 0.0
VOSKOWN = 1
LSORBIT = .TRUE.
LORBIT = 11
LMAXMIX = 4
E_tot=-3.71283900000
E_soc=-0.0245384
Other input files are same with the examples in vasp wiki.
Thanks for any discussion.
What is the E_soc exactly mean in SOC output?
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pangr
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Re: What is the E_soc exactly mean in SOC output?
Hi,
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