[Pw_forum] Ultrasoft Pseudo potential for Mn

[vicky singh]

hello
  i am doing magnetization calculation for Ni. i am using GGA
Ni.pbe-nd-rrkjus.UPF as well as LDA Ni.pz-nd-rrkjus.UPF . I am not getting
any consistent value ot total magnetization. it changes with different K
-points.
for some K points it shows some transition and for some it shows a constant
values.

On Sat, Jan 16, 2010 at 7:24 AM, <vtmtrinh at caltech.edu> wrote:

> Dear Paolo,
>
> Thank you! From your experience, for Mn-based which DFT is the best to be
> used?
>
> Trinh
>
> > vtmtrinh at caltech.edu wrote:
> >
> >> The reason why I am thinking of LDA, since my unit cell includes more
> >> than
> >> 200 atoms of 3 different elements (Mn, Ba, and Sb).  From your advise, I
> >> think will switch to PBE.
> >
> > gradient-corrected functionals have just a small overhead wrt LDA.
> > They don't do miracles either : Mn-based systems may or may not
> > be well described by plain (i.e. gradient-corrected) DFT
> >
> > P.
> > --
> > Paolo Giannozzi, Democritos and University of Udine, Italy
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
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