[Pw_forum] error in optic properties

Mutlu COLAKOGULLARI mutlucolakogullari at trakya.edu.tr
Wed Jul 30 17:13:55 CEST 2014

Sometimes ago I had a problem something like this...I unphysically played with the numbers in input file to find source of problem but nothing happened to make me happy...I decided to observe the RAM status in graphic...the cache RAM size was linearly(or dramatically) increasing while number of nkpt was increasing...disk_io='low' is the default value that is to make faster read/write speed...it means RAM is big brother...I changed input/output status low to high (disk_io='high' in the "&CONTROL / "section of input), then pw.x_nscf has been finished succesfully for desired numbers of nkpt. In my case it works...I am not sure that can it solve or exactly related with your problem?!...please just try.
Hope That Helps,
> 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
------------------------------------------Dr. Mutlu ÇOLAKOĞULLARITrakya Universitesi Fen FakultesiFizik Bolumu
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