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) > 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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