[Pw_forum] error in optic properties

[ashkan shekaari]

in the files scf.in and nscf.in always use     wf_collect=.true.    in
&CONTROL section

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


-- 
Best wishes
Ashkan Shekaari