I will also do some tests, but I'm busy in the next few days. D. On 08/31/2017 07:54 AM, Paolo Giannozzi wrote: > 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] > <mailto:[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] > <mailto:[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] > <mailto:[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] <mailto:[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] > <mailto:[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] <mailto:[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] <mailto:[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] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <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 <tel:+39%200432%20558216>, fax > +39-0432-558222 <tel:+39%200432%20558222> > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <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 <tel:+39%200432%20558216>, fax > +39-0432-558222 <tel:+39%200432%20558222> > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <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 <tel:+39%200432%20558216>, fax +39-0432-558222 > <tel:+39%200432%20558222> > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > <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 >
-- +--------------------------------------------------------------+ Davide Ceresoli CNR Institute of Molecular Science and Technology (CNR-ISTM) c/o University of Milan, via Golgi 19, 20133 Milan, Italy Email: [email protected] Phone: +39-02-50314276, +39-347-1001570 (mobile) Skype: dceresoli Website: http://sites.google.com/site/dceresoli/ +--------------------------------------------------------------+ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
