[Pw_forum] a question about MnSe

[mohnish pandey]

Dear Duy,
               I have done Lowdin analysis for MnSe wurtzite and rocksalt
structure. The results for total polarization are:
*Wurtzite :*
Mn1  ~ 1.82
Mn2 ~ -1.80
Sn  ~  0.0
Spilling parameter = 0.31

*Rocksalt:*
Mn1 ~  0.40
Mn2 ~ -0.40
Sn  ~   0.0
Spilling parameter = 0.48

On Fri, Jan 21, 2011 at 6:01 PM, Duy Le <ttduyle at gmail.com> wrote:

> What are the magnetic moment of Mn you got? Are they expected values?
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Fri, Jan 21, 2011 at 6:54 AM, mohnish pandey <mohnish.iitk at gmail.com>
> wrote:
> > 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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> >
> >
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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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