[Pw_forum] Calculations of magnetic systems by pwscf

[subhra at physics.rutgers.edu]

I would like to be clarified on a few things.

In the older version of PWSCF there were two things in the output of a magnetic calculation: Total magnetization and absolute magnetization. What is the difference?

I would also like to know how does one gets component projected magnetization. For example: If we have a system AB can PWSCF calculate the magnetization on A and B atoms separately?


> In the new intup format for version 1.2.0 the options to be
> specified in the &system namelist are:
>   nspin=2  (that replace lsda=.true.)
>   starting_magnetization(1)=0.9  this has to be specified for each
> atomic type (if not specified it is assumed equal to zero) and defines
> the magnetization used for  the atomic charges when the first starting
> potential is built.
> 
> The value must be between -1 (totaly down magnetized) and +1 (totally
> up magnetized).
> 
> If you want to do an AF material (NiO for instance) you must use different
> data type for the  Ni up and down sites (obviously using the same
> pseudopotential) with different values for starting_magnetization.
> This is only the initial guess for the potential. There is no garantee that this
> configuration is mantained but it usually does.
> 
> Stefano de Gironcoli
> 
> 
> Eyvaz Isaev wrote:
> 
> > Dear Raghani,
> >
> > Unfortunately, I was not in the workshop and I don't
> > know what kind of reasons were provided for this.
> > Nevertheless, I did a lot of calculations for magnetic
> > systems and results were good.
> >
> > So, you should add the next lines into your input
> > file:
> >
> > lsda=.true.,
> > starting_magnetization(1)=0.9,
> >
> > where the index means the magnetization for a given
> > sort of atoms.
> >
> > Regards,
> > Eyvaz.
> > Theoretical Physics Department
> > Moscow State Institute of Steel and Alloys
> >
> > --- Raghani Pushpa <pushpa at jncasr.ac.in> wrote:
> > >
> > > Dear all,
> > > Can we do the calculations on magnetic systems by
> > > using pwscf? I heard in
> > > the workshop that pwscf can not handle the magnetic
> > > systems but in the
> > > code there is the provision for lsda calculations!
> > >
> > > Thanks,
> > > Pushpa
> > > --
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>