[Pw_forum] how to build cell for diamagnetic material?

[Gabriele Sclauzero]

duchl06 wrote:
> thanks every one's reply!
> hi, Hui Wang
> the example you supplied is a calculation for a antiferromagnetic 
> material, i mean how to set the start magnetic moment for the 
> diamagnetic material,

Diamagnetic material in absence of an external magnetic field should have no net magnetic 
moment per atom, if I'm not wrong. So it is not clear to me what do you want to study and 
if all these suggestions are pointing you to the correct solution. If you want to study a 
diamagnetic material in absence of magnetic field there should be no need for a 
spin-polarized calculation.
So, just to agree on the starting point of your question: what you mean with diamagnetic 
material is really what people usually refer to? Can you give us more details on the 
system you want to address? What properties do you want to study? ...

Regards,


GS


> 
>  
> 
> best regards!
> 
> 
> graduate student: chen
> xiaguanying university
> 

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