[Pw_forum] how to calculate and plot HOMO or LUMO isosurface

[Franklin Zhan]

Dear Prof. Giannozzi,
It is great to hear from you.
In my mind, only when we are dealing with some magnetic materials calculation, such as Ni, iron, the spin polarization is taken into account. However, O2 molecule is not magnetic material, thus I do not know why we need to take the spin polarization into consideration.



Best regards,




Franklin Zhan
 
Ph.D student
School of Mechanical and Aerospace Engineering,
Nanyang Technological University, Singapore.





> From: giannozz at democritos.it
> Date: Wed, 25 Jul 2012 12:25:51 +0200
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface
> 
> 
> On Jul 25, 2012, at 12:20 , Franklin Zhan wrote:
> 
> > since O2 is not a magnetic system
> 
> I beg your pardon?
> 
> > > You seem not to be a chemist...:-)
> > > The ground state of an O2 molecule is a triplet one, with 7 up  
> > valence electrons and 5 down.
> 
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
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