[Pw_forum] about total magnetization convergence

[wlyim at puccini.che.pitt.edu]

I guess your smearing parameter is too large. Try a smaller degauss value.

On Thu, 15 Jun 2006, aarti srirangarajan wrote:

> Dear all,
> 
> I am doing a spin polarised slab calculation with vacuum layers for Ni.
> I have a problem here with the total magnetization values. I hv performed
> calculations with 7 7 1 , 9 9 1 and 11 11 1 and 13 13 1 k-point meshes for
> various surfaces  and
> the total magnetisation changes very erratically. The values are not
> converging. Although the Final energies are converging very well.
> Also the difference b/w the Total and abs. magnetisation is of the order
> of 2 bohrs. Could anyone help me with this?
> 
> thank you
> Aarti
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>