[Pw_forum] Constrained Direction of Magnetization

[Mighfar Imam]

Dear Sahar,

A non collinear calculation itself allows the
magnetizations to be kept in generic directions;
the use of constraints imposes further
restrictions that can cause problems at times!
So you can specify directions using angle1 &
angle2 without using further constraints on
them.

0.65 for Carbon is really small. Generally 60 to
80% (of atomic) charge is contained in that
sphere (unless the charges are completely
delocalized throughout the system!). I don't
know why in your case that is so.

Mighfar Imam,
JNCASR
Bangalore, India.





> Dear Mighfar,
> Thanks for your reply.
> I have some questions;
> 1) what does it mean "specifying the angles
> without
> constrained_magnetization flag"? I mean I
don't
> understand what will be
> the use of angles without constraining the
> magnetization and how the code
> will use it!
> 2) about the raidius, if that's slightly
smaller
> than the half of the
> position between two atoms, I expect it should
> give almost correct number
> of charges for atoms, but for example for
carbon
> atoms I'm getting
> 0.65! why this charge is so small?
> Thanks,
> -----------------------------------
> Sahar Mirshamsi
> Quantum Theory Project (QTP) and Physics
> Department,
> University of Florida
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