Re: [Phonopy-users] Kappa for 2D monolayer

[刘钢 <ga...@16...>]

Dear Atsushi Togo:
 Why do  you think almaBTE is better? What advantages does it have?


thanks
 Best Regards
 Gang Liu








At 2017-12-24 16:08:49, "Atsushi Togo" <atz...@gm...> wrote:
>Coulomb interaction can be long ranged. So I don't want to discuss.
>But you may have techniques to effectively avoid it and it needs
>detailed discussions, for which I am not a specialist. Of course the
>long range interaction results in its force constants. But if you
>assume you can ignore it, then you may run phono3py in the same way.
>However you have to carefully define the thermal conductivity measure,
>which should not be like W/m-K. In addition, this is technical point
>in phono3py calculation, you need very dense mesh because in 2D
>Brillouin zone, the phonon collision becomes more rare than that in
>3D. All of these, I guess almaBTE people are better,
>http://www.almabte.eu/ than phono3py (am I correct?)
>
>Togo
>
>On Fri, Dec 22, 2017 at 5:44 PM, Altaf Ur Rahman
><alt...@un...> wrote:
>> Dear Atsushi Togo, thanks a lot for giving me time.
>>
>> I am thinking that if we take large vacuum it will be works fine for 2D or
>> not? because in PW calculation when we take a large vacuum in the
>> z-direction, then the Coulomb  interaction is supposed to be ignored. but i
>> do not know after completing the pw calculation after that there is some
>> rule of coulomb interaction in doing the force calculation or not, using
>> phono3py if some one knows pleas answer.
>>
>>  thanks
>>  Best Regards
>>
>>  Altaf Ur Rahman
>>  PhD Research student
>>  Department of Physics
>>  University of Duisburg-Essen, Germany
>>
>>
>> On 22.12.2017 01:05, Atsushi Togo wrote:
>>>
>>> Hi,
>>>
>>> Phonopy and phono3py assume 3D periodic boundary condition. It's not
>>> possible to ignore one of 3D though you may ignore it approximately by
>>> employing some model. But I am not sure what model can be accepted in
>>> the 2D thermal conductivity calculation community, that is a kind of
>>> politics and I am unfortunately not a politician.
>>>
>>> Togo
>>>
>>> On Thu, Dec 21, 2017 at 10:32 PM, Altaf Ur Rahman
>>> <alt...@un...> wrote:
>>>>
>>>> Hi every body, and happy new Year 2018 in advance,
>>>>
>>>> I am new to phonopy and phono3py, i want to know about lattice thermal
>>>> conductivity, my question is that how to calculate lattice thermal
>>>> conductivity for 2D mono layer, there is some special method for 2D or
>>>> the
>>>> method is the same as like 3D. thanks
>>>>
>>>> Altaf Ur Rahman
>>>> PhD Research student
>>>> Department of Physics
>>>> University of Duisburg-Essen, Germany
>>>>
>>>>
>>>> ------------------------------------------------------------------------------
>>>> Check out the vibrant tech community on one of the world's most
>>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>>>> _______________________________________________
>>>> Phonopy-users mailing list
>>>> Pho...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
>>
>> ------------------------------------------------------------------------------
>> Check out the vibrant tech community on one of the world's most
>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>
>
>
>-- 
>Atsushi Togo
>Elements Strategy Initiative for Structural Materials, Kyoto university
>E-mail: atz...@gm...
>
>------------------------------------------------------------------------------
>Check out the vibrant tech community on one of the world's most
>engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>_______________________________________________
>Phonopy-users mailing list
>Pho...@li...
>https://lists.sourceforge.net/lists/listinfo/phonopy-users