[QE-users] local magnetic moment zero.

[Poonam Kaushik]

Dear Stephen Zhang,
Thank you so much for your response.
If this is the case, then will it create a problem in the rest part of the
calculations?
Should I need to change my pseudopotentials?
Here is the configuration of pseudopotentials
 Fe: LDA 3d7 4s1
S:   [Ne] 3s2 3p4 3d-2

Thanks and regards,
Poonam Sharma




-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.



On Sat, Sep 5, 2020 at 10:56 AM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:

> Dear Experts,
> I have one general question. During spin polarised calculations I am
> getting zero local magnetic moments for all the atoms in LDA
> approximations, this is something that I am not expecting. I am defining
> some initial magnetizations also in the input file.
> Is this depends on the choice of pseudopotentials or something else.
>
> Thanks and regards,
> Poonam Sharma
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
>
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