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, fax +39-0432-558222
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