<div dir="ltr"><div dir="ltr">On Tue, Mar 17, 2020 at 11:40 AM Offermans Willem <<a href="mailto:willem.offermans@vito.be">willem.offermans@vito.be</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 style="overflow-wrap: break-word;">I didn’t set ``prefix`` nor ``outdir``, so default values should be used. [...] <br></div></blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;"><div>Where are the wavefunction files?</div></div></blockquote><div><br></div><div>they are in 
the ``./pwscf.save`` directory. If they are not there, something happened during the calculation that prevented the code from writing final wavefunctions to disk. Please have a careful look at the output.<br></div><div> </div><div>Paolo</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 style="overflow-wrap: break-word;"><div>, where I would expect them according </div>
<div>``<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm93%60%60:" target="_blank">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm93``</a></div>
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<div>Is there another tag for actually saving wavefunctions at the end of relaxation, which should not </div>
<div>be confused with the tag to control the way wavefunctions are stored to disk?</div>
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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<div>On 16 Mar 2020, at 22:51, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:</div>
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<div dir="ltr">On Mon, Mar 16, 2020 at 11:00 AM Offermans Willem <<a href="mailto:willem.offermans@vito.be" target="_blank">willem.offermans@vito.be</a>> wrote:<br>
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<div>Can someone disclose the name of the file in which the wavefunctions are stored?
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<div>"disclose" is not the appropriate verb: the name of wavefunction files is not a secret. Admittedly, it is not easy to find it in the documentation. Anyway: for N k-points there are N files wfc1.dat, wfc2.dat, ... wfcN.dat. If using HDF5, .dat
 => .hdf5<br>
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<div>Paolo</div>
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With kind regards,</div>
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-- <br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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