[Pw_forum] SPIN POLARIZATION CALCULATIONS

[xirainbow]

Dear Jamil,

> For a spin polarization calculations, for a molecular system,is that we must take into account all the atoms considered in our system with starting_magnetization or just take only one? In the second case, which atom we must choose with starting_magnetization?

          It is up to you. If you do not know, no one else know the answer.
          In my experience in crystal calculations, the final
magnetization depends on the initial value. Starting with different
starting_magnetization, I can get para, ferro, or
antiferro-magnetization after scf calculations.

On Fri, Jan 24, 2014 at 5:49 PM, MISSAOUI Jamil
<missaouijamil at yahoo.co.uk> wrote:
> Hi,
> I found problems with starting_magnetization, PLEASE, I want answers for
> these questions.
> 1 / For a spin polarization calculations, for a molecular system, is that we
> must take into account all the atoms considered in our system with
> starting_magnetization or just take only one? In the second case, which atom
> we must choose with starting_magnetization?
> 2 /Which value of starting_magnetization we fix  (between -1 and 1) in the
> case of spin polarization calculations, or we need a convergence
> calculations to fix it.?
> Thanks.
> Jamil.
>
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-- 
____________________________________
Hui Wang
School of physics, Henan University of Science and Technology, Henan, China