[QE-users] negative moment in output for a ferromagnetic input file

[MANISHA BANSAL]

Hi,
I am working on a heterostructure of a perovskite system. I am giving a
ferromagnetic (collinear) configuration for all the atoms in my input file.
However, some of them (3-4 layers away from the interface) have negative
moments  (~-0.01) in the output file. I tried increasing the degauss value
from 0.005 to 0.05. It is showing better results but I think it won't be
practical to take such a high degauss value as it will be very high than
the room temperature.

Can you please suggest some way to tackle this issue?

Thanks and regards,

Manisha Bansal
PhD student
School of Physics
IISER-Trivandrum
Kerala, India
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