[QE-users] local magnetic moment zero.

[Zack Gainsforth]

Hi,

I notice from the ld1.x input help file under config:

"Negative occupancies are used to flag unbound states;
they are not actually used.”

Though it is worth noting that PAW UFP files generated by such a configuration do have channels corresponding to those level/momenta.

Cheers,

Zack

> On Sep 5, 2020, at 12:30 AM, 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 <mailto: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 <mailto: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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