[Wien] Bridging from Physics to Chemistry

[Salman Zarrini]

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Dear Wien2k users,

I get always confused while bridging from Physics to Chemistry in  
explaining "spin" and "Magnetism".
So, I would be highly appreciated if anybody kindly equalized (if it  
is possible)in DFT the concepts like "Nonmagnetic", "Paramagnetic",  
"Ferromagnetic", "Anti-ferromagnetic" and "Ferrimagnetic" in one hand  
and "Closed shell", "Open shell", "Spin restricted" and "Spin  
unrestricted" configurations in the another hand, specially in the  
case of infinite system like an usual bulk (magnetic or nonmagnetic)  
which is possible to be easily treated in a plane wave code like Wien2k.

To start, I can just say:  doing a non-spin polarized calculation in  
for example Wien2k (run_lapw) equals to a "Closed shell" calculation.

And also, for me a "Ferrimagnetic" looks like a "Spin unrestricted"  
configuration ... .

Best regards,

Salman Zarrini
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