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, fax +39-0432-558222
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