[QE-users] local magnetic moment zero.

[Poonam Kaushik]

Dear Stephen Zhang,

>I don't think sulfur should have any d electrons

yes, you are right. I also don't know the meaning of 3d-2 in S.
I took these pseudopotentials from the QE website.
Here is the occupations of both as mention in pseudopotentials
S: Valence configuration:
nl pn  l   occ
3S  1  0  2.00
3P  2  1  4.00
Fe:
nl pn  l   occ
4S  1  0  1.00
4S  1  0  0.00
4P  2  1  0.00
4P  2  1  0.00
3D  3  2  7.00
3D  3  2  0.00

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 12:27 PM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:

> 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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