[QE-users] pp.x error accessing restart file

[Paolo Giannozzi]

What is written and what is expected (in recent versions) is written here:
   https://gitlab.com/QEF/q-e/-/wikis/Developers/Format-of-wfc-files
Paolo

On Fri, Dec 4, 2020 at 6:47 PM Aaron Friesz <friesz at usc.edu> wrote:

> In that case, based on the pp input file I posted previously, what name is
> pp.x looking for?  I copied the .wfc files from pw.x into the .save
> directory and get the same error message.
>
> On Thu, Dec 3, 2020 at 11:25 PM Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> QE writes to, or reads from, a directory $prefix.save into directory
>> $outdir. Depending upon options and code version, it may also read or write
>> some $prefix* files into $outdir. If your postprocessing code has different
>> $outdir or $prefix from those of the scf codeproducing the data , you
>> should copy or rename all the needed files accordingly
>>
>> Paolo
>>
>> On Thu, Dec 3, 2020 at 10:06 PM Aaron Friesz <friesz at usc.edu> wrote:
>>
>>> When I move the wavefunction files into that directory, I get the same
>>> error.  Am I getting the names wrong?  They are name 'pwscf.wfc1', etc, and
>>> I believe I have told the pp.x program the name in the correct way.
>>>
>>> On Thu, Dec 3, 2020 at 12:36 PM Aaron Friesz <friesz at usc.edu> wrote:
>>>
>>>> Yeah, the pw.x run didn't save them in that folder.  Is there a way to
>>>> tell pw.x to do that?  I can move this batch, but it would be nice if they
>>>> were in the expected spot.
>>>>
>>>>
>>>> On Thu, Dec 3, 2020 at 12:34 PM Paolo Giannozzi <p.giannozzi at gmail.com>
>>>> wrote:
>>>>
>>>>> Yes, it's just looking for wavefunctions and it doesn't find them. My
>>>>> guess is that the problem is in the previous scf or non-scf step, or in a
>>>>> mismatch between expected and available file names
>>>>>
>>>>> Paolo
>>>>>
>>>>>
>>>>> On Thu, Dec 3, 2020 at 9:19 PM Aaron Friesz <friesz at usc.edu> wrote:
>>>>>
>>>>>> Oh, I thought this was a restart file for a time constrained run.
>>>>>> But it's just looking for the wavefunction file created by pw.x?
>>>>>>
>>>>>> On Thu, Dec 3, 2020 at 12:17 PM Paolo Giannozzi <
>>>>>> p.giannozzi at gmail.com> wrote:
>>>>>>
>>>>>>> On Thu, Dec 3, 2020 at 7:07 PM Aaron Friesz <friesz at usc.edu> wrote:
>>>>>>>
>>>>>>>      cannot open restart file
>>>>>>>> /scratch/friesz/QE_GaAs/1-Tue_2020Dec01_0948/pwscf.save/wfc1 for reading
>>>>>>>>
>>>>>>>> I would like to know why the program is trying to access this file
>>>>>>>>
>>>>>>>
>>>>>>> because it contains the wavefunctions
>>>>>>>
>>>>>>> and why it can't access this file
>>>>>>>>
>>>>>>>
>>>>>>> because it's not there? why, hard to say
>>>>>>>
>>>>>>> Paolo
>>>>>>> --
>>>>>>> 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
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Quantum ESPRESSO is supported by MaX (
>>>>>>> https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!4FiELZVRH160-91xmc_JebbUe3vMtug8gOGtRhIBrgTutlWKMsiw94JAOBHjFA$
>>>>>>> )
>>>>>>> users mailing list users at lists.quantum-espresso.org
>>>>>>>
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>>>>>>
>>>>>> _______________________________________________
>>>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>>>>>> <https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGdUF8IAGQ$>
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>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>>> Phone +39-0432-558216, fax +39-0432-558222
>>>>>
>>>>> _______________________________________________
>>>>> Quantum ESPRESSO is supported by MaX (
>>>>> https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGdUF8IAGQ$
>>>>> )
>>>>> users mailing list users at lists.quantum-espresso.org
>>>>>
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>>>>
>>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>>> <https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHl3uRpCog$>
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>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (
>> https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHl3uRpCog$
>> )
>> users mailing list users at lists.quantum-espresso.org
>>
>> https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHk9U4H7Dg$
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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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