[Pw_forum] a question about MnSe

[Prasenjit Ghosh]

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,
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