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

[Paolo Giannozzi]

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, fax +39-0432-558222
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