[Pw_forum] problem in K_point selection.

[Duy Le]

On Thu, Aug 4, 2011 at 4:18 AM, Mahdi Faqieh nasiri
<mahdi_fn109 at yahoo.com> wrote:
> Dear all,
> I have an error in output file for scf calculation,
>
>         k(   24) = (  -0.4285714   0.4123930   0.0000000), wk =   0.0816327
>         k(   25) = (  -0.4285714  -0.0824786   0.0000000), wk =   0.0816327
>      G cutoff =   83.6540  (  23611 G-vectors)     FFT grid: ( 20, 20,160)
>      G cutoff =   57.9143  (  13733 G-vectors)  smooth grid: ( 15, 15,135)
> rank 3 in job 24  mzmr-desktop_51851   caused collective abort of all ranks
>   exit status of rank 3: killed by signal 11
>
> how can i fix this error?
> I think it appear from wrong ‘k_point’ and ‘ecutwfc’.
> The following is a k_point and ecutwfc:
> ecutwfc =50 ,
> ecutrho = 300 ,
> K_POINTS {automatic}
> 7  6  1     0  0  0
This should not relate to QE (QE error usually comes with a CRASH information)
You should check your compilation, network connection, MPI, hardware,...
Also, you should try to run with less number of cores if possible.
--------------------------------------------------
Duy Le
PhD Candidate
Department of Physics
University of Central Florida.

"Men don't need hand to do things"
> Mahdi Faghih nasiri
> MSC,
> Guilan University,
> Rasht, Iran.
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