Dear all,
I am using constrained_magnetization = 'atomic' and starting_magnetization
in QE 7.2.
I notice that the value of the selected constrained moment is read from the
starting_magnetization tag. However, the two tags follow different
conventions.
For example, if I set:
starting_magnetization(2) = 3.2500000,
angle1(2) = 90.000000,
angle2(2) = 0.000000,
this is read as:
==============================================================================
atom number 5 relative position : 0.2420 0.7171 0.3965
charge : 13.248234 (integrated on a sphere of radius 0.185)
magnetization : 41.831769 0.000006 0.000000
magnetization/charge: 3.157536 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 41.831769 90.000000
0.000008
constrained moment : 3.250000 0.000000 0.000000
==============================================================================
The constrained_magnetizaton tag reads 3.25 as the desired magnetic moment.
However, the starting_magnetization tag treats 3.25 as site magnetization
per valence electron, hence the massive 41.8 starting magnetic moment.
This slows convergence for sure, but I also suspect it could create other
problems such as magnetizing the neighboring atoms.
If I start with starting_magnetization = 0.25, which would give the correct
starting moment = 3.25, then the constrained moment becomes incorrect (only
0.25).
The printed constraint energy also becomes huge (100 Ry), due to the
incorrect constraint.
Is there a fix for aligning the convention in both tags? (so that I both
start and constraint with 3.25 moment)
There seems to be a change made for constrained_magnetization in QE 7.4 but
I'm unsure if it's related to this issue.
Due to other problems in the version 7.4, I wish to stick to QE 7.2 and
modify only parts related to this issue if possible.
Thank you.
Best regards,
Alpin N. Tatan
Department of Physics,
The University of Tokyo.
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