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 >
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