[Pw_forum] Problem with nscf

[Vo, Trinh (398C)]

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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