Dear Paolo and Quantum Espresso friends, Thanks for the names of the wavefunction files. It helps searching for the files, if you know their names.
However, I’m still missing the wavefunction files. I’m using ``pw-6.4.1.x``. I didn’t set ``prefix`` nor ``outdir``, so default values should be used. I explicitly set ``wf_collect = .true.``, but that should be default value anyway. Where are the wavefunction files? They are not in ``./pwscf.save`` directory, where I would expect them according ``https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm93``<https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm93%60%60:> Is there another tag for actually saving wavefunctions at the end of relaxation, which should not be confused with the tag to control the way wavefunctions are stored to disk? Met vriendelijke groeten, Mit freundlichen Grüßen, With kind regards, Willem Offermans Researcher Electrocatalysis SCT VITO NV | Boeretang 200 | 2400 Mol Phone:+32(0)14335263 Mobile:+32(0)492182073 [email protected]<mailto:[email protected]> [cid:[email protected]] On 16 Mar 2020, at 22:51, Paolo Giannozzi <[email protected]<mailto:[email protected]>> wrote: On Mon, Mar 16, 2020 at 11:00 AM Offermans Willem <[email protected]<mailto:[email protected]>> wrote: Can someone disclose the name of the file in which the wavefunctions are stored? "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 Paolo Met vriendelijke groeten, Mit freundlichen Grüßen, With kind regards, Willem Offermans Researcher Electrocatalysis SCT VITO NV | Boeretang 200 | 2400 Mol Phone:+32(0)14335263 Mobile:+32(0)492182073 [email protected]<mailto:[email protected]> <vito.jpg> Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie vito.be/route.<http://www.vito.be/route> If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see vito.be/en/contact/locations.<http://www.vito.be/en/contact/locations> VITO Disclaimer: http://www.vito.be/e-maildisclaimer _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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