[Pw_forum] gipaw calculation with DFT+U missing prefix.hub files
p.giannozzi at gmail.com
Wed Aug 30 09:02:06 CEST 2017
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
On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen <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?
> On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
>> 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
>> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen <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.
>>> Jia Chen
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>> 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
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Pw_forum mailing list
> Pw_forum at pwscf.org
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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