[QE-users] Regarding antiferromagnetic state energy calculation

[Giuseppe Mattioli]

Dear Dhilshada V N (please sign always your posts with your scientific  
affiliation, too)

Ferromagnetic and antiferromagnetic coupling is related to (at least)  
two spin centers, e.g., two different metal ions. I suppose you want  
to simulate high-spin and low-spin states of a single Fe atom instead.  
If this is the case you should constrain the total magnetization of  
the system using the variable tot_magnetization (look into the pw.x  
manual for further information) to a suitable value for Fe in the  
ferrocene complex.
HTH
Giuseppe

Quoting "DHILSHADA V.N." <vndhilshada184 at gmail.com>:

> Sir
>
> I am Dhilshada V N , I am doing research in NIT Calicut.
> I am studying the ferrocene system.I am using Quantum Espresso for
> calculations. I want to calculate the ferromagnetic and antiferromagnetic
> state energy of the system. It is possible to find the antiferromagnetic
> and ferromagnetic coupling properties between two Fe atoms by considering a
> supercell. But I need to calculate the FM and AFM state energies within one
> Fe atom. Could you please help me sir?
>
> Thanking you
>
> Dhilshada V N



GIUSEPPE MATTIOLI
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