[gpaw-users] Constrained magnetic moment

[Troels Kofoed Jacobsen]

On Mon, Mar 01, 2010 at 03:39:44PM -0600, Daniel Torres wrote:
> Hi,
> I was wondering of its possible to constrain the magnetic moment
> when running a GPAW calculation.
> Thanks in advance and best regards
> Daniel
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> gpaw-users at listserv.fysik.dtu.dk
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It is possible to fix the magnetic moment at the initial value using
FermiDirac(width, fixmagmom=True).
https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html?highlight=fixmom#manual-occ

To set the initial magnetic moment for individual atoms use:
atoms[10].set_initial_magnetic_moment(1.0)

Best regards
Troels Kofoed Jacobsen