Re: [Phonopy-users] can phono3py calculate kappa for two dimensional or one dimensional system?

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

Hi,

One point I should comment is that you may have to define physical
units of thermal conductivity for 2D and 1D, which can be  different
from 3D. However phono3py suppose the system is always 3D, i.e.,
normalized by volume.

Togo

On Sun, Jun 21, 2015 at 4:24 AM, Aldo Romero <ar...@qr...> wrote:
> Of course it works for 2d and 1d materials, as in a normal phonon calculation, you have to be sure you converge with respect to your box size. Therefore, your comment about the volume being ill defined is not completely correct
>
> Cheers
>
> Aldo
>
>
> Sent from my iPhone
>
>> On Jun 20, 2015, at 9:57 AM, Jian ZHOU <zho...@gm...> wrote:
>>
>> Dear Prof. Togo and phono3py users,
>>
>> I have installed phono3py recently and try some examples, and it works fine.
>> Thank you, Prof. Togo.
>>
>> But I have a question about whether phono3py can calculate the thermal
>> conductivity of two dimensional (2D) or one dimensional (1D) system?
>> Since we use the supercell with some arbitrary vacuum space in unit cell to
>> calculate the 2D or 1D system, then the volume of the unit cell is not well defined.
>> Are there something for users to pay special attention to?
>> Or, we can use the same procedure as the three dimensional systems?
>>
>> Thank you.
>>
>> Best Regards,
>>
>> Jian Zhou
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-- 
Atsushi Togo
http://atztogo.github.com/
atz...@gm...