[Pw_forum] Ultrasoft Pseudo potential for Mn

[vicky singh]

hi

no what i mean to say is that with LDA or GGA i am getting different
magnetization value for different K such as 7 , 8 , 9, 11 , 12


On Mon, Jan 18, 2010 at 4:04 AM, <vtmtrinh at caltech.edu> wrote:

> Dear Vicky,
>
> Thanks, for sharing your experience.  (I guess you implied that you got
> different results for Ni when you used LDA and GGA-PBE).
>
> Trinh
>
>
> > 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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> >> >
> >>
> >>
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