[Pw_forum] ib

[ashkan shekaari]

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.*
>>
>> _______________________________________________
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>>
>
>
>
> --
> 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
>
>
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