[Pw_forum] Ultrasoft Pseudo potential for Mn

[Gabriele Sclauzero]

vicky singh wrote:
> 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.

Have you checked that your calculations have been converged with respect to the smearing 
and the number of k-points?
I remember you that the "true" theoretical value is what you obtain with degauss->0 and 
nkx=nky=nkz->\infty


GS

> 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 
> <mailto: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 <mailto: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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| Gabriele Sclauzero, PhD Student                  |
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