[QE-users] wavefunctions file

[Paolo Giannozzi]

On Tue, Mar 17, 2020 at 11:40 AM Offermans Willem <willem.offermans at vito.be>
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
>
> Willem.Offermans at Vito.be
>
>
> On 16 Mar 2020, at 22:51, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>
> On Mon, Mar 16, 2020 at 11:00 AM Offermans Willem <
> 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
>>
>> <vito.jpg>
>>
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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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______________________________________________
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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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