[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
> 
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> 
> 
>                         -- 
>                         Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e
>                         Fisiche,
>                         Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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>                 -- 
>                 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
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>         -- 
>         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>
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> -- 
> 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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-- 
+--------------------------------------------------------------+
   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)
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   Website: http://sites.google.com/site/dceresoli/
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