[gpaw-users] Spin Polarized Calculations

[Rolf Wuerdemann]

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Michael F. Peintinger schrieb:
> Dear all,

Hi Michael,
> 
> how do i perform a spin polarized calculation with fixes spin.
> 
> I need to calculate the energy difference between singlet and triplet
> state.
> 
> Is there a way to set that there are two unpaired electrons in the
> system?

I would try to set the initial magnetic moments and afterwards
"fixmagmom=true" in the calculator:

<code snippet>
nratoms=len(s)           # say we have two here
mm = [0] * nratoms	# setup some array
mm[0] = 1.0		# set the magnetic moment according
mm[1] = 1.0		# to your system, two unpaired e-
s.set_initial_magnetic_moments(mm)	# s is our ase-atoms object
c = GPAW(_some_options,
        occupations=FermiDirac(width=0.1, fixmagmom=True),
         _some_more_options)
s.set_calculator(c)			# have some fun
</code snippet>

But be aware - gpaw will calculate _two_ fermi levels in this
case (one for each spin)
> 
> Regards
> 
> 
> Michael
> 
Hope this fits your needs,

  kind regards,

      Rolf
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