[Pw_forum] gipaw calculation with DFT+U missing prefix.hub files
Davide Ceresoli
davide.ceresoli at cnr.it
Thu Aug 31 14:50:01 CEST 2017
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 <jiachenchem at gmail.com
> <mailto:jiachenchem at gmail.com>> 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 <p.giannozzi at gmail.com
> <mailto:p.giannozzi at 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 <jiachenchem at gmail.com
> <mailto:jiachenchem at 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.giannozzi at gmail.com <mailto:p.giannozzi at 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 <jiachenchem at gmail.com
> <mailto:jiachenchem at 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.giannozzi at gmail.com <mailto:p.giannozzi at 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
> <jiachenchem at gmail.com <mailto:jiachenchem at 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 at pwscf.org <mailto:Pw_forum at pwscf.org>
> 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
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
> <http://pwscf.org/mailman/listinfo/pw_forum>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> 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
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
> <http://pwscf.org/mailman/listinfo/pw_forum>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> 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
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
> <http://pwscf.org/mailman/listinfo/pw_forum>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> 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: davide.ceresoli at cnr.it
Phone: +39-02-50314276, +39-347-1001570 (mobile)
Skype: dceresoli
Website: http://sites.google.com/site/dceresoli/
+--------------------------------------------------------------+
More information about the users
mailing list