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 <[email protected]> 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 <[email protected]> > 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 <[email protected]> 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 <[email protected]> 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 <[email protected]> >>>> 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 <[email protected]> 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 < >>>>>> [email protected]> wrote: >>>>>> >>>>>>> On Thu, Dec 3, 2020 at 7:07 PM Aaron Friesz <[email protected]> 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 [email protected] >>>>>>> >>>>>>> https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!4FiELZVRH160-91xmc_JebbUe3vMtug8gOGtRhIBrgTutlWKMsiw94KzRCR5aA$ >>>>>> >>>>>> _______________________________________________ >>>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu >>>>>> <https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGdUF8IAGQ$> >>>>>> ) >>>>>> users mailing list [email protected] >>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>> <https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGeGtiojIw$> >>>>> >>>>> >>>>> >>>>> -- >>>>> 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 [email protected] >>>>> >>>>> https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGeGtiojIw$ >>>> >>>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu >>> <https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHl3uRpCog$> >>> ) >>> users mailing list [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> <https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHk9U4H7Dg$> >> >> >> >> -- >> 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 [email protected] >> >> 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 [email protected] > 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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