[Pw_forum] a question about MnSe

[Duy Le]

Hi,
These numbers mean nothing to me. What I meant was whether these
numbers are close to what you expected or close to any available
experimental or theoretical data. The spin polarized calculation is
little bit tricky, the system may stuck in any local minimum.


--------------------------------------------------
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 8:15 AM, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> 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/
>> >> >> _______________________________________________
>> >> >> Pw_forum mailing list
>> >> >> Pw_forum at pwscf.org
>> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
>> >> >
>> >> >
>> >> >
>> >> > --
>> >> > Regards,
>> >> > MOHNISH,
>> >> > -----------------------------------------------------------------
>> >> > Mohnish Pandey
>> >> > Y6927262,5th Year dual degree student,
>> >> > Department of Chemical Engineering,
>> >> > IIT KANPUR, UP, INDIA
>> >> > -----------------------------------------------------------------
>> >> >
>> >> > _______________________________________________
>> >> > Pw_forum mailing list
>> >> > Pw_forum at pwscf.org
>> >> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >> >
>> >> >
>> >>
>> >>
>> >>
>> >> --
>> >> 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
>> >> _______________________________________________
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
>> >> http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> > --
>> > Regards,
>> > MOHNISH,
>> > -----------------------------------------------------------------
>> > Mohnish Pandey
>> > Y6927262,5th Year dual degree student,
>> > Department of Chemical Engineering,
>> > IIT KANPUR, UP, 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
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>