[Pw_forum] Can not restart a pbe0 calculation

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Wed Dec 4 20:52:34 CET 2013

Dear Lesheng Li
There used to be a simpler turnaround which, if I remember well, you  
can use with your present 5.0.2 instalation: as long as your first run  
exits "softly", if you set disk_io='high', you should be able to  
restart properly an EXX calculation. If you are submitting through a  
queue system, set a proper max_seconds value (i.e., quite lower than  
the queue walltime limit, because you still have to finish the scf  
step and save all data).

Giuseppe Mattioli

Quoting Lesheng Li <leshengl at live.unc.edu>:

> Hi Paolo,
> Thanks for your comment on this. From your point of view, do you  
> think I can use the other version available now (older version than  
> 5.0.2) to do this calculation? Or I have to wait until the new  
> version is released...
> Thanks,
> Lesheng Li
> Ph.D student in Chemistry
> University of North Carolina at Chapel Hill
> United States
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> Pw_forum mailing list
> Pw_forum at pwscf.org
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