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 <p.gianno...@gmail.com> 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 <jiachenc...@gmail.com> 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 <p.gianno...@gmail.com> >> 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 <jiachenc...@gmail.com> 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 <p.gianno...@gmail.com >>>> > 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 <jiachenc...@gmail.com> >>>>> 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 >>>>>> Pw_forum@pwscf.org >>>>>> 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 >>>>> Pw_forum@pwscf.org >>>>> http://pwscf.org/mailman/listinfo/pw_forum >>>>> >>>> >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum@pwscf.org >>>> 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 >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> 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 > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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