[Pw_forum] error in optic properties

[ashkan shekaari]

meanwhile , espresso is weak in optical properties

you may try wien2k for this reason .

On 7/30/14, ashkan shekaari <shekaari at gmail.com> wrote:
> 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
>


-- 
Best wishes
Ashkan Shekaari