[Pw_forum] a question about MnSe

[Duy Le]

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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