[QE-users] wavefunctions file
Offermans Willem
willem.offermans at vito.be
Tue Mar 17 14:35:23 CET 2020
Dear Paolo and Quantum Espresso friends,
The output file (pd.pwo) ends with:
<snip>
….
@ DRIVER MODE: Message from server: STATUS
@ DRIVER MODE: Message from server: GETFORCE
@ DRIVER MODE: Returning v,forces,stress
Writing output data file pwscf.save/
</snip>
The output looks reasonable and without error to me.
So, I assume all output data to be in pwscf.save.
`ls pwscf.save/` yields:
charge-density.dat data-file-schema.xml paw.txt
So, no wfc files. The only dat-file is charge-density, which
is nice to have as output.
But where are the wfc files?
Can I run ``pw-6.4.1.x`` in a verbose mode, such that it tells me exactly
where and when it is writing wfc files?
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 17 Mar 2020, at 12:30, Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:
On Tue, Mar 17, 2020 at 11:40 AM Offermans Willem <willem.offermans at vito.be<mailto: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<mailto:Willem.Offermans at Vito.be>
<vito.jpg>
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>
<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<http://www.max-centre.eu/quantum-espresso>)
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>)
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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<http://www.max-centre.eu/quantum-espresso>)
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