[Pw_forum] How to specify spin for individual atoms

[Bipul Rakshit]

Dear Baris,
thanks for your kind reply. I go through the "starting_magnetization" and
the related documents. But with the help of that flag, we can specify the
magnetic moment to particular type. But if u see the atomic co-ordinate i
gave there i require the Mn1 spin up & down, and Mn2 spin up & down.

So that's i didnt understand how do i specify the spins for particular atoms
not with particular type.

On Mon, May 17, 2010 at 1:21 PM, O. Baris Malcioglu <
baris.malcioglu at gmail.com> wrote:

> Dear Bipul Rakshit,
>
> Please take a glance at "starting_magnetization" under the system
> namelist. You can find the relevant information in the supplied
> documentation directory.
>
> Best,
> Baris
>
>
> 2010/5/17 Bipul Rakshit <bipulrr at gmail.com>:
> > Dear Users,
> > I am doing a system in which i have 8 Mn.
> > Following is the atomic positions in fractional co-ordinate.
> >
> > Mn1      0.12500000000      0.25000000000      0.27940000000    +
> > Mn1      0.37500000000      0.75000000000      0.72060000000    +
> > Mn2      0.12500000000      0.25000000000      0.74860000000    -
> > Mn2      0.37500000000      0.75000000000      0.25140000000    -
> > Mn1      0.62500000000      0.25000000000      0.27940000000    -
> > Mn1      0.87500000000      0.75000000000      0.72060000000    -
> > Mn2      0.62500000000      0.25000000000      0.74860000000    +
> > Mn2      0.87500000000      0.75000000000      0.25140000000    +
> >
> >
> > Now i want to specify the spin as shown by the last column, (with + & -
> > signs).
> > So can  you please tell me what flags i have to use to specify the
> magnetic
> > spin for particular atom.
> > --
> >  Bipul Rakshit
> > Research Fellow,
> > S N Bose Centre for Basic Sciences,
> > Salt Lake,
> > Kolkata 700 098
> > India
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100517/1bcafbf6/attachment.html>