[Pw_forum] ib

[ashkan shekaari]

Or, what other quantities or namelists should be used?

*--*
*All the best,*
*Ashkan Shekaari*
*Plasma Physics Research Center, Science and Research Branch, *
*I A U, 14778-93855 Tehran, Iran.*

On Wed, May 25, 2016 at 3:32 PM, ashkan shekaari <shekaari at gmail.com> wrote:

> Could you please tell me how?
>
> For example for a 2*2 super cell of 2D-mos2 I have:
>
>  ibrav = 0,
>  celldm(1) = 5.9735,
>
> CELL_PARAMETERS (alat=  5.97350000)
>    2.00       0.00        0.00
>   -1.00       1.73        0.00
>    0.00       0.00        5.00
>
> ,but I wanna use ibrav=4.
>
> How these parameters should be changed?
>
> *--*
> *All the best,*
> *Ashkan Shekaari*
> *Plasma Physics Research Center, Science and Research Branch, *
> *I A U, 14778-93855 Tehran, Iran.*
>
> On Wed, May 25, 2016 at 3:22 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> it is
>>
>> On Wed, May 25, 2016 at 12:48 PM, ashkan shekaari <shekaari at gmail.com>
>> wrote:
>>
>>> Dear experts,
>>>
>>> Is it possible to make a super cell without setting ibrav=0 ?
>>> *--*
>>> *All the best,*
>>> *Ashkan Shekaari*
>>> *Plasma Physics Research Center, Science and Research Branch, *
>>> *I A U, 14778-93855 Tehran, Iran.*
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160525/606f2c4a/attachment.html>