Re: [Phonopy-users] Two q-point modulation

[Atsushi T. <atz...@gm...>]

Hi,

Do you want me to calculate phonon of this crystal by myself and find
the definitions of R4+ and M2+ for you?

Togo

On Sat, Sep 29, 2012 at 6:31 AM, 和建刚 <jgh...@gm...> wrote:
> Hi Togo,
>
> For example, the cubic ABO3 structure (Pm-3m) has two unstable models: one
> is R4+ and the other is M2+. If you modulate R4+, you can get Imma and if
> modulate M2+, you could get P4/mbm. What i want to do is to modulate both
> R4+ and M2+ at same time.
> Thank you!
>
>
> Best,
>
> Jiangang
>
> 2012/9/27 Atsushi Togo <atz...@gm...>
>>
>> Hi,
>>
>> I think it's better to show an example using your calculation. Can you
>> send me your files and tell me how you want to make modulation?
>>
>> Togo
>>
>> On Fri, Sep 28, 2012 at 6:12 AM, 和建刚 <jgh...@gm...> wrote:
>> > Thanks Togo!
>> >
>> > But i still do not understand how to modulate two q-point normal models
>> > at
>> > same time. Where is q-point (0.5 0.5 0.5)? I mean you still just
>> > modulate
>> > Gamma point model in you example. Could you give me more detail
>> > information?
>> > Thank you!
>> >
>> > Best,
>> >
>> > Jiangang
>> >
>> > 2012/9/27 Atsushi Togo <atz...@gm...>
>> >>
>> >> Hi,
>> >>
>> >> It may be possible.
>> >> 1) Set 2x2x2 as your unit cell. (e.g., phonopy -c SPOSCAR
>> >> modulation.conf)
>> >> 2) Use MODULATION tag like
>> >>
>> >> DIM = 1 1 1
>> >> MODULATION = 0 0 0 1 1 1, ...
>> >>
>> >> Be sure that reciprocal space is folded.
>> >> The phase difference is arbitrary, which is not handled by MODULATION
>> >> tag.
>> >>
>> >> Togo
>> >>
>> >> On Thu, Sep 27, 2012 at 11:00 PM, 和建刚 <jgh...@gm...> wrote:
>> >> > Hi Togo,
>> >> >
>> >> > I wanted to create a new structure that combines two normal modes of
>> >> > two
>> >> > different q-points. For example, one normal model from (0 0 0) and
>> >> > another
>> >> > from (0.5 0.5 0.5).
>> >> > Thank you!
>> >> >
>> >> > Best,
>> >> >
>> >> > Jiangang
>> >> >
>> >> >
>> >> > 2012/9/26 Atsushi Togo <atz...@gm...>
>> >> >>
>> >> >> Hi,
>> >> >>
>> >> >> I don't see what you mean.
>> >> >>
>> >> >> Togo
>> >> >>
>> >> >> On Thu, Sep 27, 2012 at 6:24 AM, 和建刚 <jgh...@gm...> wrote:
>> >> >> > Hi Atsushi,
>> >> >> >
>> >> >> > Is it possible to modulate two q-point at same time?  Thanks!
>> >> >> >
>> >> >> >
>> >> >> > Best,
>> >> >> >
>> >> >> > Jiangang
>> >> >> >
>> >> >> >
>> >> >> >
>> >> >> >
>> >> >> > ------------------------------------------------------------------------------
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>> >> >> > production.
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>> >> >> > _______________________________________________
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>> >> >> > Pho...@li...
>> >> >> > https://lists.sourceforge.net/lists/listinfo/phonopy-users
>> >> >> >
>> >> >>
>> >> >>
>> >> >>
>> >> >> --
>> >> >> Atsushi Togo
>> >> >> http://atztogo.users.sourceforge.net/
>> >> >> atz...@gm...
>> >> >
>> >> >
>> >>
>> >>
>> >>
>> >> --
>> >> Atsushi Togo
>> >> http://atztogo.users.sourceforge.net/
>> >> atz...@gm...
>> >
>> >
>>
>>
>>
>> --
>> Atsushi Togo
>> http://atztogo.users.sourceforge.net/
>> atz...@gm...
>
>



-- 
Atsushi Togo
http://atztogo.users.sourceforge.net/
atz...@gm...