How do calc magnetization of each orbital for atoms?  [SOLVED]

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How do calc magnetization of each orbital for atoms?

Postby ucsdmavrl » Tue Nov 15, 2016 7:55 am

Dear Abinit developers and users,

I am wondering if there is a param in ABINIT governing the printing of magnetization of each orbital for atoms for a chemical system. For example, for SrFeO3, I would like to know the magnetization is from Fe 3d state, not the s/p orbitals of Fe and s/p orbitals of Sr and O.

Could you pls instruct me how to set the params to print the information in ABINIT?

Thank you very much,
Ben
ucsdmavrl
 
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Re: How do calc magnetization of each orbital for atoms?  [SOLVED]

Postby ebousquet » Tue Nov 15, 2016 12:47 pm

Dear Ben,
If you use DFT+U then you can get the magnetisation of the Fe-d shell you are correcting something as follows in the output:

Code: Select all
 ---------- LDA+U DATA ---------------------------------------------------

 ====== For Atom     1, occupations for correlated orbitals. lpawu =   2

 Atom   1. Occ. for lpawu and for spin  1 =   4.73580
 Atom   1. Occ. for lpawu and for spin  2 =   1.04969
 => On atom   1,  local Mag. for lpawu is       -3.686102


Here the magnetisation is -3.686102 for the d-electrons of atom 1 on which I have applied a U correction.
In your case I guess you are going to apply a U on the Fe-d, such as you can get the magnetic moment of d only through the DFT+U output as show above in my example.
Let me know if this OK with what you wanted.
In the future the magnetisation per orbital will printed for each atom but it is on a To Do list...

Best wishes,
Eric
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Location: University of Liege, Belgium

Re: How do calc magnetization of each orbital for atoms?

Postby ucsdmavrl » Tue Nov 15, 2016 8:54 pm

Hi Eric,

This is exactly what I want. Great thanks for your kind help.

Best,
Ben
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Posts: 8
Joined: Fri Nov 11, 2016 3:24 am


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