On Tue, Mar 17, 2020 at 11:40 AM Offermans Willem <[email protected]> wrote:
I didn’t set ``prefix`` nor ``outdir``, so default values should be used. > [...] > Where are the wavefunction files? > 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. Paolo , 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] > > > On 16 Mar 2020, at 22:51, Paolo Giannozzi <[email protected]> wrote: > > On Mon, Mar 16, 2020 at 11:00 AM Offermans Willem < > [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] >> >> <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) >> users mailing list [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) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [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
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