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<div class="">Dear Paolo and Quantum Espresso friends,</div>
<div class=""><br class="">
</div>
<div class="">The output file (pd.pwo) ends with:</div>
<div class=""><br class="">
</div>
<div class=""><snip></div>
<div class="">….</div>
<div class="">
<div class=""> @ DRIVER MODE: Message from server: STATUS</div>
<div class=""> @ DRIVER MODE: Message from server: GETFORCE</div>
<div class=""> @ DRIVER MODE: Returning v,forces,stress </div>
<div class=""><br class="">
</div>
<div class=""> Writing output data file pwscf.save/</div>
</div>
<div class=""></snip></div>
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<div class="">The output looks reasonable and without error to me.</div>
<div class="">So, I assume all output data to be in pwscf.save.</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">`ls pwscf.save/` yields:</div>
<div class=""><span class="Apple-tab-span" style="white-space:pre"></span>charge-density.dat data-file-schema.xml paw.txt</div>
</div>
<div class=""><br class="">
</div>
<div class="">So, no wfc files. The only dat-file is charge-density, which</div>
<div class="">is nice to have as output.</div>
<div class=""><br class="">
</div>
<div class="">But where are the wfc files?</div>
<div class=""><br class="">
</div>
<div class="">Can I run ``pw-6.4.1.x`` in a verbose mode, such that it tells me exactly</div>
<div class="">where and when it is writing wfc files?</div>
<div class=""><br class="">
</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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Willem Offermans</div>
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<div><br class="">
<blockquote type="cite" class="">
<div class="">On 17 Mar 2020, at 12:30, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">On Tue, Mar 17, 2020 at 11:40 AM Offermans Willem <<a href="mailto:willem.offermans@vito.be" class="">willem.offermans@vito.be</a>> wrote:</div>
<div dir="ltr" class=""><br class="">
</div>
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">
<div style="overflow-wrap: break-word;" class="">I didn’t set ``prefix`` nor ``outdir``, so default values should be used. [...]<span class="Apple-converted-space"> </span><br class="">
</div>
</blockquote>
<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">
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<div class="">Where are the wavefunction files?</div>
</div>
</blockquote>
<div class=""><br class="">
</div>
<div class="">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 class="">
</div>
<div class=""> </div>
<div class="">Paolo</div>
<div class=""><br class="">
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<div class="">, where I would expect them according </div>
<div class="">``<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm93%60%60:" target="_blank" class="">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm93``</a></div>
<div class=""><br class="">
</div>
<div class="">Is there another tag for actually saving wavefunctions at the end of relaxation, which should not </div>
<div class="">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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Willem Offermans</div>
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Researcher Electrocatalysis SCT</div>
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<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">On 16 Mar 2020, at 22:51, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" class="">p.giannozzi@gmail.com</a>> wrote:</div>
<br class="">
<div class="">
<div dir="ltr" class="">
<div dir="ltr" class="">On Mon, Mar 16, 2020 at 11:00 AM Offermans Willem <<a href="mailto:willem.offermans@vito.be" target="_blank" class="">willem.offermans@vito.be</a>> wrote:<br class="">
</div>
<div class="gmail_quote">
<div class=""> </div>
<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">
<div class=""><span class="">
<div class="">Can someone disclose the name of the file in which the wavefunctions are stored?</div>
</span></div>
</blockquote>
<div class=""><br class="">
</div>
<div class="">"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 class="">
</div>
<div class=""> </div>
<div class="">Paolo</div>
<div class=""><br class="">
</div>
<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">
<div class=""><span class=""></span><span class="">
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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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Willem Offermans</div>
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Researcher Electrocatalysis SCT</div>
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_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list<span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
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<div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">
Phone +39-0432-558216, fax +39-0432-558222<br class="">
<br class="">
</div>
</div>
</div>
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</div>
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list<span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br class="">
</div>
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list<span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all" class="">
<br class="">
--<span class="Apple-converted-space"> </span><br class="">
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<div dir="ltr" class="">
<div class="">
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<div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">
Phone +39-0432-558216, fax +39-0432-558222<br class="">
<br class="">
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<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Quantum
ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/quantum-espresso" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">www.max-centre.eu/quantum-espresso</a><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">)</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">users
mailing list<span class="Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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