[QE-users] local magnetic moment zero.

[Poonam Kaushik]

Dear Zack Gainsforth,
Thank you so much for your informative help.

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 1:00 PM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:

> 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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