Unfortunately there isn't much that can be done unless the problem you mention is reproduced
On Wed, Aug 30, 2017 at 11:42 PM, Jia Chen <[email protected]> wrote: > what happened to me on four different machines when nspin = 1 is that > prefix.hub files were created, but they are empty. One machine is Cori of > nersc, and QE was the compiled by staffs there. > > On Wed, Aug 30, 2017 at 4:15 PM, Paolo Giannozzi <[email protected]> > wrote: > >> It works for me on a simple test also for nspin=1 >> >> Paolo >> >> On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen <[email protected]> wrote: >> >>> Thank you very much for this! The special something in my calculation is >>> npsin = 1, when it is 2, prefix.hub files were written. >>> >>> Cheers >>> Jia >>> >>> On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi <[email protected]> >>> wrote: >>> >>>> I was actually confusing the *.hub files (containing atomic >>>> wavefunctions) with the "occup" file, containing occupancies of the Hubbard >>>> manifold. Anyway: files *hub are written at the end of the run in normal >>>> conditions, so there must be something special about your calculation >>>> >>>> Paolo >>>> >>>> On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen <[email protected]> >>>> wrote: >>>> >>>>> Dear Paolo Giannozzi, >>>>> >>>>> I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory, >>>>> but didn't find prefix.hub files. Is writing prefix.hub files an option >>>>> can >>>>> be activated? Thank you very much? >>>>> >>>>> Cheers >>>>> >>>>> On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi < >>>>> [email protected]> wrote: >>>>> >>>>>> It would help to know which version of the code you used. In recent >>>>>> QE versions "prefix.hub" files have been moved inside the "prefix.save/" >>>>>> directory. Maybe GIPAW is trying to read them from the old location and >>>>>> the >>>>>> empty files you see are just the result of a fortran open of nonexistent >>>>>> files >>>>>> >>>>>> Paolo >>>>>> >>>>>> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen <[email protected]> >>>>>> wrote: >>>>>> >>>>>>> Dear All, >>>>>>> >>>>>>> I am not sure if this is a good place to ask this question, but >>>>>>> since gipaw depends on QE, I might try my luck here. I am trying to do >>>>>>> nmr >>>>>>> calculation with gipaw based on DFT+U. The calculation ended on a error >>>>>>> message of missing prefix.hub files. Pwscf actually created prefix.hub >>>>>>> files with DFT+U, but those file are empty. I hope gipaw experts here >>>>>>> can >>>>>>> help me with this issue. Appreciate it. >>>>>>> >>>>>>> Cheers >>>>>>> Jia Chen >>>>>>> >>>>>>> _______________________________________________ >>>>>>> Pw_forum mailing list >>>>>>> [email protected] >>>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>>> >>>>>> >>>>>> >>>>>> >>>>>> -- >>>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>>>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222 >>>>>> <+39%200432%20558222> >>>>>> >>>>>> >>>>>> _______________________________________________ >>>>>> Pw_forum mailing list >>>>>> [email protected] >>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>>> >>>>> >>>>> >>>>> _______________________________________________ >>>>> Pw_forum mailing list >>>>> [email protected] >>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>> >>>> >>>> >>>> >>>> -- >>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222 >>>> <+39%200432%20558222> >>>> >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222 >> <+39%200432%20558222> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
