[Pw_forum] error in optic properties

[Lorenzo Paulatto]

It's hard to say because any error message that could have been present 
in the output was not included in nscf.out.

My bet is that you just run out of time, the last k-point that you 
compute arrives at 28624.6 secs, which is almost exactly 8 hours.

kind regards


On 07/25/2014 12:58 PM, fataneh bostan afroz 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
>
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
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