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Dear Paolo and Quantum Espresso friends,
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<div class="">I'm running Quantum Espresso with ASE and IOSocketCalculator.</div>
<div class="">Probably or obviously, this puts pw.x into a “driver” mode. Probably</div>
<div class="">you know better than I do. To me “driver” mode means something</div>
<div class="">like client—server interaction. The client asks for information, the</div>
<div class="">server provides. Though I’m a bit confused about the exact meaning of </div>
<div class="">driver — executor terminology, but maybe you can enlighten us. </div>
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<div class="">Nothing or no one told me that this is not thoroughly tested.</div>
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<div class="">The top of the output file does not give any indication of any alertness:</div>
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<div class=""> Program PWSCF v.6.4.1 starts on 17Mar2020 at 9:41:56 </div>
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<div class=""> This program is part of the open-source Quantum ESPRESSO suite</div>
<div class=""> for quantum simulation of materials; please cite</div>
<div class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div class=""> URL <a href="http://www.quantum-espresso.org" class="">http://www.quantum-espresso.org</a>", </div>
<div class=""> in publications or presentations arising from this work. More details at</div>
<div class=""> <a href="http://www.quantum-espresso.org/quote" class="">http://www.quantum-espresso.org/quote</a></div>
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<div class=""> Serial version</div>
<div class=""> Waiting for input...</div>
<div class=""> Reading input from standard input</div>
<div class="">Warning: card &CELL ignored</div>
<div class="">Warning: card / ignored</div>
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<div class=""> Current dimensions of program PWSCF are:</div>
<div class=""> Max number of different atomic species (ntypx) = 10</div>
<div class=""> Max number of k-points (npk) = 40000</div>
<div class=""> Max angular momentum in pseudopotentials (lmaxx) = 3</div>
<div class=""> file Pt.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized</div>
<div class=""> file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized</div>
<div class=""> file O.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized</div>
<div class=""> file H.pbesol-kjpaw_psl.0.1.UPF: wavefunction(s) 1S renormalized</div>
<div class=""> Message from routine setup:</div>
<div class=""> DEPRECATED: symmetry with ibrav=0, use correct ibrav instead</div>
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<div class=""> G-vector sticks info</div>
<div class=""> --------------------</div>
<div class=""> sticks: dense smooth PW G-vecs: dense smooth PW</div>
<div class=""> Sum 3205 1069 301 474415 91257 13917</div>
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<div class="">…</div>
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<div class="">No info about experimental DRIVER mode is in the top output lines.</div>
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<div class="">Yep, I can confirm that it is the end of the file.</div>
<div class="">The last file is:</div>
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<div class="">Writing output data file pwscf.save/<br class="">
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<div class="">It might be that something went wrong. </div>
<div class="">As I wrote, 3 files are present in pwscf.save,</div>
<div class="">but no wf*.dat files.</div>
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<div class="">How can we debug it?</div>
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<div class="">A workaround might be NOT to run Quantum Espresso in “driver” mode,</div>
<div class="">but this adds again another handling to an already extensive workflow.</div>
<div class="">I would like to keep it as simple and concised as possible. </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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Researcher Electrocatalysis SCT</div>
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<blockquote type="cite" class="">
<div class="">On 17 Mar 2020, at 15:05, 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 2:35 PM Offermans Willem <<a href="mailto:willem.offermans@vito.be" class="">willem.offermans@vito.be</a>> wrote:<br class="">
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<div style="overflow-wrap: break-word;" class="">The output file (pd.pwo) ends with:
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<div class="">….</div>
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<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>
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<div class="">are you running pw.x in "driver" mode? this is a rather special feature that is not thoroughly tested
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<div class=""> Writing output data file pwscf.save/</div>
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<div style="overflow-wrap: break-word;" class="">is this the end of file? nothing else? something went wrong while writing.</div>
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<div style="overflow-wrap: break-word;" class="">Paolo<br 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="">
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