The ABINIT Users Mailing List ( CLOSED )

[Anglade Pierre-Matthieu <anglade@gmail.com>]

Hi,

Do you mean that when trying to compute with two atoms Abinit
complains about symmetries and non primitive cell ? If this is the
case, did you have a look at the keyword chkprim
(http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/vargs.html#chkprim
) and nsym 
(http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varbas.html#nsym
)?

PMA

On Tue, Dec 1, 2009 at 5:33 AM, H.Y Liu <ouuing@gmail.com> wrote:
> thank you .  I know.
>
> best regards!
>
> On Tue, Dec 1, 2009 at 7:21 AM, Xie Yu <lazycle@gmail.com> wrote:
>> Dear Hangyu,
>>
>> I think you need to calculate with the unit cell with 2 atoms to get the
>> phonon dispersion which you want.
>>
>> Best,
>>
>> Yu
>>
>> On Mon, Nov 30, 2009 at 4:19 AM, H.Y Liu <ouuing@gmail.com> wrote:
>>>
>>> I want to calculate phonon spectrum. I use primitive cell to perform
>>> it. but I hope to get phonon bandstructure with unit cell.
>>> my primitive cell have 1 atom and my unit cell have 2 atoms. I want to
>>> get phonon bandstructure with 2 atoms.
>>>
>>> can somebody tell me how to do it?
>>>
>>> thank you!
>>>
>>> best regards!
>>>
>>> --
>>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
>>>  Hanyu Liu(刘寒雨),
>>>  MS.
>>>  State key  Laboratory of Superhard Materials, Jilin University, China
>>>  Email: liuhanyu08@mails.jlu.edu.cn    ouuing@gmail.com
>>
>>
>
>
>
> --
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
>  Hanyu Liu(刘寒雨),
>  MS.
>  State key  Laboratory of Superhard Materials, Jilin University, China
>  Email: liuhanyu08@mails.jlu.edu.cn    ouuing@gmail.com
>



-- 
Pierre-Matthieu Anglade