[Pw_forum] a question about MnSe

[mohnish pandey]

Dear Prof. Prasenjit!
                               I have tried many initial magnetizations but
final results are more or less same. I am not able to figure out the
problem....

On Fri, Jan 21, 2011 at 1:44 PM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>wrote:

> Dear Mohnish,
>
> One thing you may try to do is to change the value of starting
> magnetization and redo the calculation.
> Sometimes in case of magnetic systems (at least those which are
> ferromagnetic), the code gets stuck into some local minima. Starting
> from a different point might help you to reach the correct ground
> state.
>
> Prasenjit
>
> On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> > Dear Lorenzo !
> >                         Can you give me a direction for my question about
> > MnSe. I am really struck in it...
> >
> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
> > <lorenzo.paulatto at impmc.upmc.fr> wrote:
> >>
> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> >> <jiachen at princeton.edu> ha scritto:
> >> > I also have a question about vc-relax. How do you know if your cutoff
> is
> >> > large enough to overcome Pulay stress, or you can do something else to
> >> > get
> >> > rid of it in you calculations. Thanks.
> >>
> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
> >>
> >> best regards
> >>
> >>
> >> --
> >> Lorenzo Paulatto
> >> post-doc @ IMPMC/UPMC - Université Paris 6
> >> phone: +33 (0)1 44 27 74 89
> >> www:   http://www-int.impmc.upmc.fr/~paulatto/
> >>
> >> previously (take note of the change!):
> >> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> >> phone: +39 040 3787 511
> >> www:   http://people.sissa.it/~paulatto/
> >> _______________________________________________
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> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
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> >
> >
>
>
>
> --
> PRASENJIT GHOSH,
> Assistant Professor,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
> Garware Circle, Sutarwadi, Pashan
> Pune, Maharashtra 411021, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
> _______________________________________________
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>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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