[QE-users] local magnetic moment zero.

[Stephen Zhang]

Hi, I don't think sulfur should have any d electrons, but iron looks ok to
me. I suggest finding the suitable pseudopotentials on quantum espressos
main website  https://www.quantum-espresso.org/pseudopotentials. You can
click on the pseudopotential files and confirm whether or not they have the
electrons you'll need.

Stephen

On Fri, Sep 4, 2020, 11:58 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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