[Pw_forum] Problem with nscf

[Paolo Giannozzi]

Try to run k-point # 1376 alone. It is a little bit difficult
to locate a problem that occurs after the code has run 90h

P.

On Sun, 2014-02-23 at 23:39 +0000, Vo, Trinh (398C) wrote:
> Dear PWSCF Users,
> 
> 
> I performed nscd calculation for a large job with kpt grid of
> 14x14x14.  The output shows  the number of kpt to be computed is 1376
> kpts.  The job completed up to 1376 kpts, but  the last kpt (kpt #
> 1376)  was not computed.  I let the job continue to run for a few day,
> I still did not see anything written out from this point  Shown below
> is a part of the output:
> 
> 
> ………..
> 
> 
>      Computing kpt #:  1372
>      c_bands: 80 eigenvalues not converged
>      total cpu time spent up to now is   323489.7 secs
> 
> 
>      Computing kpt #:  1373
>      c_bands: 63 eigenvalues not converged
>      total cpu time spent up to now is   325035.2 secs
> 
> 
>      Computing kpt #:  1374
>      c_bands: 75 eigenvalues not converged
>      total cpu time spent up to now is   326680.8 secs
> 
> 
>      Computing kpt #:  1375
>      c_bands: 55 eigenvalues not converged
>      total cpu time spent up to now is   328086.3 secs
> 
> 
>      Computing kpt #:  1376
> 
> 
> ----nothing else beyond this point. 
> 
> 
> 
> 
>  I repeated the calculations 3 times, the same  problem occurred.   Is
> there any of you experienced this problem before?  If you know how to
> fix this problem, I appreciate if could help.  
> 
> 
> Thank you,
> 
> 
> Trinh Vo
> JPL/CalTech
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222