[Pw_forum] ibrav

[ashkan shekaari]

Dear mamba,

define as below:

ibrav=0
celldm(1)=a large value

and use CELL_PARAMETERS to define a large box containing the atoms

and to set a vacuum around the box large enough to eliminate the
periodicity.





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

On Sun, Jul 31, 2016 at 3:17 AM, sandile mamba <sandilemamba5 at gmail.com>
wrote:

> Dear all
>
> I want to write an input file for a molecule with 95 atoms. It does not
> have a specific crystal structure. My question is, is it possible to have
> such an input file in quantum espresso.
>
> --
> Kind Regards From
>
> Mr Sandile Thulani Mamba
>
> UKZN Student
> Cell +268 7629 4865
> Cell +27 72 956 2380
>
>
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