[Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Jia Chen]

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>
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> 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>
>> 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> 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
>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>>> <+39%200432%20558222>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
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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 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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