[Pw_forum] [Fwd: paramagnetic structure]

[Subhradip Ghosh]

Dear Davide,

Thanks for the reply.
I guess I understand that a calculation can be only 'non-spin-pol' or
'spin-pol'(not PM,FM,AFM etc.) . But, don't we use phrases like these
during discussions? Atleast, I have been in discussions where people say
'PM calcs or FM calcs' which nobody interprets in the literal sense!

Nevertheless, let me be more specific.
How does espresso simulate a paramagnetic state  for a system having
unpaired spins ( a system which does not have closed shells).

Thanks.

Subhradip



> Subhradip Ghosh wrote:
>> I would like to know how the latest version of espresso can be used to
>> do
>> paramagnetic calculation? Would nspin=1 be enough?
>
> Dear Subhradip,
>      a "material" can be paramagnetic, not a "calculation". Actually,
> materials
> can be paramagnetic, diamagnetic, ferromagnetic, antiferromagnetic, ...
>
> Calculations can be either "spin polarized" (nspin = 2) or "not spin
> polarized" (nspin = 1).
> Putting nspin=1 would mean to neglect spin polarization effects at all.
> This is a good approximation in a closed shell system, where all spin
> up and spin down levels are the same and there are no unpaired spins.
>
> Regards,
>      Davide
>
>
>
>
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              Dr. Subhradip Ghosh
              Assistant Professor
              Department of Physics
            Indian Institute of Technology
               Guwahati,Assam-781039
                    India
               E-mail:subhra at iitg.ernet.in
               Phone: +91 361 2582717(O)
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