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

[Jia Chen]

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>
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> 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>
>> 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>
>>>>>
>>>>>
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>>>>>
>>>>
>>>>
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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>
>>>
>>>
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>>>
>>
>>
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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>
>
>
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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