[Pw_forum] error in optic properties

[ashkan shekaari]

dear fataneh

you are out of RAM .

for this reason :

1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70 Ry

2- charge density cutoff (ecutrho) is of large value , i suggest 170 or 200 Ry



On 7/25/14, fataneh bostan afroz <fbostanafroz at gmail.com> wrote:
> Dear
> I want to calculate optic properties of ZnO  bulk using quantum
> espresso .The papers reported  to need many k-points (50* 50 *31) for
> calculation optic properties of ZnO  bulk .I calculate nscf using 27*
> 27*18  k_point and calculate epsilon.x. But chart is not corresponding
> of  other papers  ( using other cods) .
> I use 36*36*27 kpoint , but nscf stops on      Computing kpt #: 19459
> Pleas guide me
>  Thank you
>


-- 
Best wishes
Ashkan Shekaari