[Pw_forum] Ultrasoft Pseudo potential for Mn

[vtmtrinh at caltech.edu]

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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