[QE-users] wavefunctions file

[Offermans Willem]

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

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 16 Mar 2020, at 22:51, Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:

On Mon, Mar 16, 2020 at 11:00 AM Offermans Willem <willem.offermans at vito.be<mailto:willem.offermans at vito.be>> 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

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

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--
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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