[QE-users] Calculation of high spin and low spin states in a single atom

[Giuseppe Mattioli]

Dear user (please properly sign your posts with name and affiliation,  
we appreciate it!)

If you want to calculate the relative energies of a  
ferromagnetic/antiferromagnetic ordering of two point defects in a  
host matrix, then you must explicitly insert the two points defects in  
your supercell, and you must also have some idea of the reciprocal  
positions of such defects in the structure.
HTH
Giuseppe

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

> Hai all
> My system contains graphene doped with one Nitrogen atom. I want to
> calculate the ferromagnetic and antiferromagnetic energy of this system. As
> per my knowledge ferro magnetic state energy calculated by taking
> parameters
> nspin= 2
> starting magnetisation= value between -1 and +1
> The system contains only one Nitrogen.How to calculate antiferromagnetic
> state energy?  Could you please help me to solve this problem?



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>