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

[Paolo Giannozzi]

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> 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>
> 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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>>>>>>> Pw_forum at pwscf.org
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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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>>
>
>
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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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