<div dir="ltr"><div>What is written and what is expected (in recent versions) is written here: <br></div><div> <a href="https://gitlab.com/QEF/q-e/-/wikis/Developers/Format-of-wfc-files">https://gitlab.com/QEF/q-e/-/wikis/Developers/Format-of-wfc-files</a></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Dec 4, 2020 at 6:47 PM Aaron Friesz <<a href="mailto:friesz@usc.edu">friesz@usc.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">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.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 3, 2020 at 11:25 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>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 <br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 3, 2020 at 10:06 PM Aaron Friesz <<a href="mailto:friesz@usc.edu" target="_blank">friesz@usc.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">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.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 3, 2020 at 12:36 PM Aaron Friesz <<a href="mailto:friesz@usc.edu" target="_blank">friesz@usc.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">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.<div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 3, 2020 at 12:34 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>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<br></div><div><br></div><div>Paolo<br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 3, 2020 at 9:19 PM Aaron Friesz <<a href="mailto:friesz@usc.edu" target="_blank">friesz@usc.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">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?</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 3, 2020 at 12:17 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">On Thu, Dec 3, 2020 at 7:07 PM Aaron Friesz <<a href="mailto:friesz@usc.edu" target="_blank">friesz@usc.edu</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"> cannot open restart file /scratch/friesz/QE_GaAs/1-Tue_2020Dec01_0948/pwscf.save/wfc1 for reading<br><br><div>I would like to know why the program is trying to access this file</div></div></blockquote><div><br></div><div>because it contains the wavefunctions <br></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div> and why it can't access this file</div></div></blockquote><div><br></div><div>because it's not there? why, hard to say<br></div><div> </div><div>Paolo</div></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!4FiELZVRH160-91xmc_JebbUe3vMtug8gOGtRhIBrgTutlWKMsiw94JAOBHjFA$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!4FiELZVRH160-91xmc_JebbUe3vMtug8gOGtRhIBrgTutlWKMsiw94JAOBHjFA$</a> )<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!4FiELZVRH160-91xmc_JebbUe3vMtug8gOGtRhIBrgTutlWKMsiw94KzRCR5aA$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!4FiELZVRH160-91xmc_JebbUe3vMtug8gOGtRhIBrgTutlWKMsiw94KzRCR5aA$</a> </blockquote></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGdUF8IAGQ$" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGeGtiojIw$" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGdUF8IAGQ$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGdUF8IAGQ$</a> )<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGeGtiojIw$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!-kxOXmBmzd4IT5zyoXxRylZttk74bjzSHEZn535yEMF8xzasFzvdMGeGtiojIw$</a> </blockquote></div>
</blockquote></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHl3uRpCog$" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHk9U4H7Dg$" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHl3uRpCog$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://www.max-centre.eu__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHl3uRpCog$</a> )<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHk9U4H7Dg$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!LIr3w8kk_Xxm!5mLgfdbAhMNcXDC8xfiFWuGtQD86h03JV0he5gpcisCqG4XbAEVEmHk9U4H7Dg$</a> </blockquote></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>